LMucko/crystallography-open-database huggingface dataset:
Crystal structure of bis(N,N-dimethylbiguanide)nickel(II) salicylate, C~22~H~32~N~10~NiO~6~
Lemoine, P.; Tomas, A.; Viossat, B.; Prangé, T.; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 369–370; doi:

data_8101544
_publ_section_title
;
Crystal structure of bis(N,N-dimethylbiguanide)nickel(II) salicylate, 
C~22~H~32~N~10~NiO~6~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              369
_journal_page_last               370
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C22 H32 N10 Ni O6'
_chemical_formula_weight         591.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.10(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.176(2)
_cell_length_b                   8.175(9)
_cell_length_c                   22.424(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1310(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      1.47(2)
_refine_ls_R_factor_obs          0.0530
_refine_ls_wR_factor_obs         0.1382
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8101544
Crystal structure of silver sulfanilate, AgH~2~NC~6~H4SO~3~
Schreuer, Jürgen; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 311–312; doi:

data_8101545
_publ_section_title
;
Crystal structure of silver sulfanilate, AgH~2~NC~6~H4SO~3~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              311
_journal_page_last               312
_journal_volume                  214
_journal_year                    1999
_chemical_formula_structural     'Ag H2 N C6 H4 S O3'
_chemical_formula_sum            'C6 H6 Ag N O3 S'
_chemical_formula_weight         280.05
_chemical_name_common            'silver sulfanilate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.10(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.128(2)
_cell_length_b                   8.931(2)
_cell_length_c                   9.572(2)
_cell_measurement_temperature    293(2)
_cell_volume                     768.2(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.421
_refine_ls_R_factor_obs          0.0234
_refine_ls_wR_factor_obs         0.0549
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8101545
Crystal structure of thallium sulfanilate semihydrate, TlH~2~NC~6~H4SO~3~ · 0.5 H~2~O
Schreuer, Jürgen; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 313–314; doi:

data_8101546
_publ_section_title
;
Crystal structure of thallium sulfanilate semihydrate, TlH~2~NC~6~H4SO~3~ 
&#x00B7; 0.5 H~2~O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              313
_journal_page_last               314
_journal_volume                  214
_journal_year                    1999
_chemical_formula_structural     'Tl H2 N C6 H4 S O3 (H2 O)0.5'
_chemical_formula_sum            'C6 H7 N O3.5 S Tl'
_chemical_formula_weight         385.56
_chemical_name_common            'thallium sulfanilate hemihydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 114.98(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.866(2)
_cell_length_b                   19.799(4)
_cell_length_c                   10.079(2)
_cell_measurement_temperature    290(2)
_cell_volume                     1784.6(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.870
_refine_ls_R_factor_obs          0.0369
_refine_ls_wR_factor_obs         0.0708
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C6 H7 N O3.50 S Tl'
_cod_database_code               8101546
Crystal structure of ammonium sulfanilate hydrate, NH4H~2~NC~6~H4SO~3~ · H~2~O
Schreuer, Jürgen; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 315–316; doi:

data_8101547
_publ_section_title
;
Crystal structure of ammonium sulfanilate hydrate, NH4H~2~NC~6~H4SO~3~ 
&#x00B7; H~2~O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              315
_journal_page_last               316
_journal_volume                  214
_journal_year                    1999
_chemical_formula_structural     'N H4 H2 N C6 H4 S O3 (H2 O)'
_chemical_formula_sum            'C6 H12 N2 O4 S'
_chemical_formula_weight         208.24
_chemical_name_common            'ammonium sulfanilate hydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.19(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.317(2)
_cell_length_b                   7.562(2)
_cell_length_c                   11.827(2)
_cell_measurement_temperature    293(2)
_cell_volume                     955.9(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.447
_refine_ls_R_factor_obs          0.0314
_refine_ls_wR_factor_obs         0.0811
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8101547
Crystal structure of methylammonium sulfanilate, (CH~3~NH~3~)H~2~NC~6~H4SO~3~
Schreuer, Jürgen; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 317–318; doi:

data_8101548
_publ_section_title
;
Crystal structure of methylammonium sulfanilate, (CH~3~NH~3~)H~2~NC~6~H4SO~3~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              317
_journal_page_last               318
_journal_volume                  214
_journal_year                    1999
_chemical_formula_structural     '(C H3 N H3 ) H2 N C6 H4 S O3'
_chemical_formula_sum            'C7 H12 N2 O3 S'
_chemical_formula_weight         204.25
_chemical_name_common            'methylammonium sulfanilate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.69(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.100(2)
_cell_length_b                   7.4480(10)
_cell_length_c                   24.228(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1993.1(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.361
_refine_ls_R_factor_obs          0.0425
_refine_ls_wR_factor_obs         0.1068
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8101548
Crystal structure of lithium zinc arsenate hydrate, LiZnAsO~4~ · H~2~O
Gesing, Thorsten M.; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 301–301; doi:

data_8101549
_publ_section_title
;
Crystal structure of lithium zinc arsenate hydrate, LiZnAsO~4~ &#x00B7; H~2~O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              301
_journal_page_last               301
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         'LiZnAsO4 H2O'
_chemical_formula_structural     'Li4 (Zn As O4)4 (H2 O)4'
_chemical_formula_sum            'As4 H8 Li4 O20 Zn4'
_chemical_formula_weight         917.06
_chemical_name_common            'Zeolite A(BW)'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.86312(17)
_cell_length_b                   8.30123(14)
_cell_length_c                   5.16054(8)
_cell_measurement_temperature    293(2)
_cell_volume                     465.36(1)
_diffrn_ambient_temperature      293(2)
_pd_proc_ls_prof_R_factor        0.0466
_pd_proc_ls_prof_wR_expected     0.0302
_pd_proc_ls_prof_wR_factor       0.0638
_cod_depositor_comments
;
 Added _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-04-12
;
_cod_database_code               8101549
_pd_proc_ls_prof_r_factor_on_i   0.0122
_pd_proc_ls_prof_r_factor_on_f   0.0050
Crystal structure of cesium μ-oxo-bis[pentachlororuthenate(IV)], Cs~4~[Ru~2~Cl~10~O]
da Silva, Roberto Santana; Zukerman-Schpector, J.; Tfouni, Elia; Lever, A. B. P.; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 303–304; doi:10.1515/ncrs-1999-0304

data_8101550
_publ_section_title
;
 Crystal structure of cesium \m-oxo-bis[pentachlororuthenate(IV)], 
 Cs~4~[Ru~2~Cl~10~O]
;
_journal_coden_ASTM              ZKNSFT
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              303
_journal_page_last               304
_journal_paper_doi               10.1515/ncrs-1999-0304
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         'Cl5 Cs2 O0.5 Ru'
_chemical_formula_structural     ' Cs4 [Ru2 Cl10 O] '
_chemical_formula_sum            'Cl10 Cs4 O Ru2'
_chemical_formula_weight         1104.28
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.5010(10)
_cell_length_b                   11.7520(10)
_cell_length_c                   13.923(2)
_cell_volume                     2045.5(4)
_diffrn_ambient_temperature      293(1)
_exptl_crystal_density_diffrn    3.586
_refine_ls_R_factor_obs          0.0616
_refine_ls_wR_factor_obs         0.1915
_cod_database_code               8101550
Crystal structure of rubidium sulfamate, RbH~2~NSO~3~
Schreuer, Jürgen; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 305–305; doi:

data_8101551
_publ_section_title
;
Crystal structure of rubidium sulfamate, RbH~2~NSO~3~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              305
_journal_page_last               305
_journal_volume                  214
_journal_year                    1999
_chemical_formula_structural     'Rb H2 N S O3'
_chemical_formula_sum            'H2 N O3 Rb S'
_chemical_formula_weight         181.56
_chemical_name_common            'rubidium sulfamate'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.427(2)
_cell_length_b                   7.781(2)
_cell_length_c                   14.523(3)
_cell_measurement_temperature    298(2)
_cell_volume                     839.3(4)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    2.874
_refine_ls_R_factor_obs          0.0311
_refine_ls_wR_factor_obs         0.0575
_cod_database_code               8101551
Crystal structure of cesium sulfamate, CsH~2~NSO~3~
Schreuer, Jürgen; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 306–306; doi:

data_8101552
_publ_section_title
;
Crystal structure of cesium sulfamate, CsH~2~NSO~3~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              306
_journal_page_last               306
_journal_volume                  214
_journal_year                    1999
_chemical_formula_structural     'Cs H2 N S O3'
_chemical_formula_sum            'Cs H2 N O3 S'
_chemical_formula_weight         229.00
_chemical_name_common            'cesium sulfamate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 116.11(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.250(2)
_cell_length_b                   7.6246(10)
_cell_length_c                   8.400(2)
_cell_measurement_temperature    298(2)
_cell_volume                     474.50(17)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    3.206
_refine_ls_R_factor_obs          0.0229
_refine_ls_wR_factor_obs         0.0765
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'H2 Cs N O3 S'
_cod_database_code               8101552
Crystal structure of cesium hydrogen sulfamate, CsH~2~NSO~3~ · H~3~NSO~3~
Schreuer, Jürgen; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 307–308; doi:

data_8101553
_publ_section_title
;
Crystal structure of cesium hydrogen sulfamate, CsH~2~NSO~3~ &#x00B7; 
H~3~NSO~3~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              307
_journal_page_last               308
_journal_volume                  214
_journal_year                    1999
_chemical_formula_structural     'Cs H2 N S O3 . H3 N S O3'
_chemical_formula_sum            'Cs H5 N2 O6 S2'
_chemical_formula_weight         326.09
_chemical_name_common            'cesium hydrogen sulfamate'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.2390(13)
_cell_length_b                   6.2624(16)
_cell_length_c                   24.755(5)
_cell_measurement_temperature    295(2)
_cell_volume                     812.2(3)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    2.667
_refine_ls_R_factor_obs          0.0227
_refine_ls_wR_factor_obs         0.0492
_cod_original_formula_sum        'H5 Cs N2 O6 S2'
_cod_database_code               8101553
Crystal structure of ammonium sulfate hydrogen sulfamate, (NH4)~2~SO4 · H~3~NSO~3~
Schreuer, Jürgen; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 309–310; doi:

data_8101554
_publ_section_title
;
Crystal structure of ammonium sulfate hydrogen sulfamate, (NH4)~2~SO4 
&#x00B7; H~3~NSO~3~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              309
_journal_page_last               310
_journal_volume                  214
_journal_year                    1999
_chemical_formula_structural     '(N H4 )2 S O4 . H3 N S O3'
_chemical_formula_sum            'H11 N3 O7 S2'
_chemical_formula_weight         229.24
_chemical_name_common            'ammonium sulfate hydrogen sulfamate'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.969(2)
_cell_length_b                   13.077(3)
_cell_length_c                   6.0199(16)
_cell_measurement_temperature    302(2)
_cell_volume                     784.8(3)
_diffrn_ambient_temperature      302(2)
_exptl_crystal_density_diffrn    1.940
_refine_ls_R_factor_obs          0.0278
_refine_ls_wR_factor_obs         0.0700
_cod_database_code               8101554
Crystal structure of diaqua-4,4'-bipyridinezinc nitrate Zn(4,4'-bipy) (H~2~O)~2~(NO~3~)~2~: a one-dimensional coordination polymer
Xiong, Ren-Gen; Lewandowski, Brad J.; Huang, Songping D.; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 461–462; doi:

data_8101555
_publ_section_title
;
Crystal structure of diaqua-4,4'-bipyridinezinc nitrate Zn(4,4'-bipy)
(H~2~O)~2~(NO~3~)~2~: a one-dimensional coordination polymer
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              461
_journal_page_last               462
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         'C10 H12 N4 O8 Zn '
_chemical_formula_sum            'C10 H12 N4 O8 Zn'
_chemical_formula_weight         381.61
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9053(8)
_cell_length_b                   19.348(1)
_cell_length_c                   7.4578(5)
_cell_measurement_temperature    296.2
_cell_volume                     1717.9(2)
_diffrn_ambient_temperature      296.2
_exptl_crystal_density_diffrn    1.475
_cod_original_formula_sum        'C10 H12 N4 O8 Zn '
_cod_database_code               8101555
Crystal structure of 6-hydroxy-2',3',4'-trimethoxyflavone, C~18~H~16~O~6~
Habsaoui, Amar; Gaydou, Emile M.; Wallet, Jean-Claude; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 465–466; doi:

data_8101556
_publ_section_title
;
Crystal structure of 6-hydroxy-2',3',4'-trimethoxyflavone, C~18~H~16~O~6~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              465
_journal_page_last               466
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C18 H16 O6'
_chemical_formula_weight         328.32
_chemical_melting_point          478
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 92.87(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   14.684(2)
_cell_length_b                   13.251(2)
_cell_length_c                   7.982(1)
_cell_measurement_temperature    293
_cell_volume                     1551.1(4)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.406
_refine_ls_R_factor_obs          .057
_refine_ls_wR_factor_obs         .082
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8101556
Crystal structure of (E)-1-(methylthio)-1-(4'-methoxyphenylamino)- 2-nitroethene, C~10~H~12~N~2~O~3~S
Cousson, Alain; Coustard, Jean-Marie; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 467–468; doi:

data_8101557
_publ_section_title
;
Crystal structure of (E)-1-(methylthio)-1-(4'-methoxyphenylamino)-
2-nitroethene, C~10~H~12~N~2~O~3~S
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              467
_journal_page_last               468
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C10 H12 N2 O3 S'
_chemical_formula_weight         240.28
_chemical_melting_point          434.15
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                88.04(2)
_cell_angle_beta                 86.40(2)
_cell_angle_gamma                84.87(2)
_cell_formula_units_Z            2
_cell_length_a                   6.791(2)
_cell_length_b                   8.114(2)
_cell_length_c                   10.311(3)
_cell_measurement_temperature    293
_cell_volume                     564.6(2)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.41
_refine_ls_R_factor_obs          0.0318
_refine_ls_wR_factor_obs         0.0306
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '161\%C' was changed to '434.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C10 H12 N2 O3 S1'
_cod_database_code               8101557
Crystal structure of ethyl (Z)-2-hydroxyimino-2-(methylsulfanyl)acetate, C~5~H~9~SNO~3~
Cousson, Alain; Coustard, Jean-Marie; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 469–470; doi:

data_8101558
_publ_section_title
;
Crystal structure of ethyl (Z)-2-hydroxyimino-2-(methylsulfanyl)acetate, 
C~5~H~9~SNO~3~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              469
_journal_page_last               470
_journal_volume                  214
_journal_year                    1999
_chemical_formula_structural     'C5 H9 S N O3'
_chemical_formula_sum            'C5 H9 N O3 S'
_chemical_formula_weight         163.19
_chemical_melting_point          327.1(10)
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.26(4)
_cell_angle_beta                 103.68(4)
_cell_angle_gamma                102.16(4)
_cell_formula_units_Z            2
_cell_length_a                   5.278(3)
_cell_length_b                   8.235(4)
_cell_length_c                   9.667(2)
_cell_measurement_temperature    293
_cell_volume                     394.7(3)
_diffrn_ambient_temperature      300
_exptl_crystal_density_diffrn    1.37
_refine_ls_abs_structure_Rogers  1.000
_refine_ls_R_factor_obs          0.065575
_refine_ls_wR_factor_obs         0.078575
_cod_depositor_comments
;
 Adding the _chemical_formula_sum data item.

 Antanas Vaitkus,
 2017-01-27

The following automatic conversions were performed:

'_chemical_melting_point' value ' 53-55 \%C' was changed to
'327.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               8101558