LMucko/crystallography-open-database huggingface dataset:
Crystal structure of 5,12-dihydro-5-methylquino[2,3-b]acridine-7,14-dione, C~21~H~14~N~2~O~2~, at 93 K
Mizuguchi, Jin; Senju, Takatoshi; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 523–524; doi:

data_8100757
_publ_section_title
;
Crystal structure of 5,12-dihydro-5-methylquino[2,3-b]acridine-7,14-dione, 
C~21~H~14~N~2~O~2~, at 93 K
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              523
_journal_page_last               524
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C21 H14 N2 O2 '
_chemical_formula_structural     'C21 H14 N2 O2 '
_chemical_formula_sum            'C21 H14 N2 O2'
_chemical_formula_weight         326.35
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.517(2)
_cell_length_b                   7.340(2)
_cell_length_c                   29.033(2)
_cell_measurement_temperature    93.2
_cell_volume                     2880.5(8)
_exptl_crystal_density_diffrn    1.505
_cod_original_formula_sum        'C21 H14 N2 O2 '
_cod_database_code               8100757
Crystal structure of 5,12-dihydro-2,9-dimethylquino[2,3-b]acridine-7,14-dione, C~22~H~16~N~2~O~2~, at 123 K
Mizuguchi, Jin; Senju, Takatoshi; Sakai, Masataka; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 525–526; doi:

data_8100758
_publ_section_title
;
Crystal structure of 5,12-dihydro-2,9-dimethylquino[2,3-b]acridine-7,14-dione, 
C~22~H~16~N~2~O~2~, at 123 K
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              525
_journal_page_last               526
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C22 H16 N2 O2 '
_chemical_formula_structural     'C22 H16 N2 O2 '
_chemical_formula_sum            'C22 H16 N2 O2'
_chemical_formula_weight         340.37
_chemical_name_common            2,9-dimethylquinacridone
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.94(6)
_cell_angle_beta                 91.51(8)
_cell_angle_gamma                100.00(6)
_cell_formula_units_Z            1
_cell_length_a                   3.865(3)
_cell_length_b                   6.372(3)
_cell_length_c                   15.78(2)
_cell_measurement_temperature    123.2
_cell_volume                     381.5(6)
_exptl_crystal_density_diffrn    1.481
_cod_original_formula_sum        'C22 H16 N2 O2 '
_cod_database_code               8100758
Crystal structure of (1R,2S,5S,6R,7R)-6-(4-bromobenzenesulfonyloxy)- methyl-2,7-dimethyl-tricyclo[5.2.2.0^1,5^]undec-8-ene, C~20~H~25~BrO~3~S
Kirfel, A.; Euler, H.; Valder, C.; Neugebauer, M.; Meier, M.; Braun, N.A.; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 539–540; doi:

data_8100759
_publ_section_title
;
Crystal structure of (1R,2S,5S,6R,7R)-6-(4-bromobenzenesulfonyloxy)-
methyl-2,7-dimethyl-tricyclo[5.2.2.0^1,5^]undec-8-ene, C~20~H~25~BrO~3~S
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              539
_journal_page_last               540
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     'C20 H25 BrO3 S'
_chemical_formula_sum            'C20 H25 Br O3 S'
_chemical_formula_weight         425.37
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.981(3)
_cell_length_b                   10.765(3)
_cell_length_c                   9.565(3)
_cell_measurement_temperature    295(2)
_cell_volume                     1027.6(5)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.375
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C20 H25 Br1 O3 S1'
_cod_database_code               8100759
Crystal structure of 4-bromobutyric acid 3-((4,4-difluoro-1,3,5,7-tetramethyl- 4-bora-3a,4a-diaza-s-indacen)-8-yl)propyl ester, C~20~H~26~BBrF~2~N~2~O~2~
Euler, H.; Kirfel, A.; Freudenthal, S.J.; Müller, C.E.; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 541–542; doi:

data_8100760
_publ_section_title
;
Crystal structure of 4-bromobutyric acid 3-((4,4-difluoro-1,3,5,7-tetramethyl-
4-bora-3a,4a-diaza-s-indacen)-8-yl)propyl ester, C~20~H~26~BBrF~2~N~2~O~2~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              541
_journal_page_last               542
_journal_volume                  217
_journal_year                    2002
_chemical_formula_sum            'C20 H26 B Br F2 N2 O2'
_chemical_formula_weight         455.15
_chemical_melting_point          377.15
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.000(16)
_cell_angle_beta                 96.620(17)
_cell_angle_gamma                90.000(11)
_cell_formula_units_Z            4
_cell_length_a                   13.0971(16)
_cell_length_b                   12.0954(16)
_cell_length_c                   13.577(4)
_cell_measurement_temperature    295(2)
_cell_volume                     2136.5(7)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.415
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '104\/oC' was changed to '377.15' -
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_sg_symbol_H-M      'P 21/a'
_cod_database_code               8100760
Crystal structure of 8-(5-bromopentyl)-4,4-difluoro-1,3,5,7-tetramethyl- 4-bora-3a,4a-diaza-s-indacene, C~18~H~24~BBrF~2~N~2~
Euler, H.; Kirfel, A.; Freudenthal, S.J.; Müller, C.E.; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 543–545; doi:

data_8100761
_publ_section_title
;
Crystal structure of 8-(5-bromopentyl)-4,4-difluoro-1,3,5,7-tetramethyl-
4-bora-3a,4a-diaza-s-indacene, C~18~H~24~BBrF~2~N~2~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              543
_journal_page_last               545
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     'C18 H24 B1 Br1 F2 N2'
_chemical_formula_sum            'C18 H24 B Br F2 N2'
_chemical_formula_weight         397.11
_chemical_melting_point          408.15
_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                95.491(13)
_cell_angle_beta                 90.764(12)
_cell_angle_gamma                106.724(9)
_cell_formula_units_Z            4
_cell_length_a                   13.6457(16)
_cell_length_b                   13.9735(19)
_cell_length_c                   10.3344(18)
_cell_measurement_temperature    295(2)
_cell_volume                     1876.8(5)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.405
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '135\%C' was changed to '408.15' - 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        'C18 H24 B1 Br1 F2 N2'
_cod_database_code               8100761
Crystal structure of 2-aminopyrimidin-1-ium perchlorate, (C~4~H~6~N~3~) · (ClO~4~)
Ye, Ming-De; Hu, Mao-Lin; Ye, Cai-Ping; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 501–502; doi:

data_8100762
_publ_section_title
;
Crystal structure of 2-aminopyrimidin-1-ium perchlorate, (C~4~H~6~N~3~) 
&#x00B7; (ClO~4~)
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              501
_journal_page_last               502
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     '(C4 H5 N3) . (HClO4)'
_chemical_formula_sum            'C4 H6 Cl N3 O4'
_chemical_formula_weight         195.57
_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                 94.002(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.3827(16)
_cell_length_b                   9.172(3)
_cell_length_c                   15.211(4)
_cell_measurement_temperature    298(2)
_cell_volume                     749.1(4)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.734
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8100762
Crystal structure of bis(aminoguanidinium) bis(nitrilotriacetato)zirconate, [(NH~2~)~2~CNHNH~2~]~2~Zr[N(CH~2~COO)~3~]~2~
Haussühl, Eiken; Haussühl, Siegfried; Tillmanns, E.; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 531–532; doi:

data_8100763
_publ_section_title
;
Crystal structure of bis(aminoguanidinium) bis(nitrilotriacetato)zirconate, 
[(NH~2~)~2~CNHNH~2~]~2~Zr[N(CH~2~COO)~3~]~2~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              531
_journal_page_last               532
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     '((NH2)2 CNH NH2)2 Zr(N(CH2 COO)3)2 '
_chemical_formula_sum            'C14 H26 N10 O12 Zr'
_chemical_formula_weight         617.67
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.95(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.995(2)
_cell_length_b                   10.554(2)
_cell_length_c                   11.196(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1179.5(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.739
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               8100763
Crystal structure of N,N,N',N'-tetramethylethylenediammonium bis (nitrilotriacetato)zirconate pentahydrate, [(CH~3~)~2~NH(CH~2~)~2~NH (CH~3~)~2~]Zr[N(CH~2~COO)~3~]~2~ · 5H~2~O
Haussühl, Eiken; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 533–534; doi:

data_8100764
_publ_section_title
;
Crystal structure of N,N,N',N'-tetramethylethylenediammonium bis
(nitrilotriacetato)zirconate pentahydrate, [(CH~3~)~2~NH(CH~2~)~2~NH
(CH~3~)~2~]Zr[N(CH~2~COO)~3~]~2~ &#x00B7; 5H~2~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              533
_journal_page_last               534
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural
'[(CH3)2 NH(CH2)2 NH(CH3)2]Zr[N(CH2COO)3]2.5(H2O)'
_chemical_formula_sum            'C18 H40 N4 O17 Zr'
_chemical_formula_weight         675.76
_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                 94.38(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.887(2)
_cell_length_b                   10.149(2)
_cell_length_c                   23.458(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2821.7(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.591
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100764
Crystal structure of 1-benzylthymine, C~12~H~12~N~2~O~2~
Ding, Jin-Chang; Liu, Miao-Chang; Zhao, Yun-Jie; Hu, Mao-Lin; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 499–500; doi:

data_8100765
_publ_section_title
;
Crystal structure of 1-benzylthymine, C~12~H~12~N~2~O~2~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              499
_journal_page_last               500
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     'C12 H12 N2 O2'
_chemical_formula_sum            'C12 H12 N2 O2'
_chemical_formula_weight         216.24
_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                 109.960(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.868(7)
_cell_length_b                   12.143(6)
_cell_length_c                   14.476(7)
_cell_measurement_temperature    293(2)
_cell_volume                     2291(2)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.254
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8100765
Crystal structure of bis(2,6-di(phenylamino)pyridinium) hexachlorotantalate(V) chloride—toluene (1/1), (C~17~H~16~N~3~)~2~(TaCl~6~)Cl · C~7~H~8~
Polamo, Mika; Häμäläinen, Markku; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 557–558; doi:

data_8100766
_publ_section_title
;
Crystal structure of bis(2,6-di(phenylamino)pyridinium) hexachlorotantalate(V) 
chloride---toluene (1/1), (C~17~H~16~N~3~)~2~(TaCl~6~)Cl &#x00B7; C~7~H~8~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              557
_journal_page_last               558
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     '(C17 H17 N3)2 (TaCl6)Cl . C7 H8'
_chemical_formula_sum            'C41 H40 Cl7 N6 Ta'
_chemical_formula_weight         1045.89
_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                100.84(4)
_cell_angle_beta                 110.62(4)
_cell_angle_gamma                102.01(5)
_cell_formula_units_Z            2
_cell_length_a                   14.175(9)
_cell_length_b                   14.376(6)
_cell_length_c                   12.095(6)
_cell_measurement_temperature    193(2)
_cell_volume                     2163(2)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.606
_cod_database_code               8100766
Crystal structure of Boc-Trp-ΔPhe-OH, C~25~H~26~N~3~O~5~
Makker, J.; Kumar, S.; Dey,S.; Singh, T.P.; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 565–566; doi:

data_8100767
_publ_section_title
;
Crystal structure of Boc-Trp-\DPhe-OH, C~25~H~26~N~3~O~5~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              565
_journal_page_last               566
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C25 H26 N3 O5'
_chemical_formula_structural     'C25 H26 N3 O5'
_chemical_formula_sum            'C25 H26 N3 O5'
_chemical_formula_weight         448.46
_chemical_name_common
;
butyloxycarbonyl-tryptophan-dehydro-phenylalanyl-methyl ester
;
_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                90.000(10)
_cell_angle_beta                 90.000(10)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            4
_cell_length_a                   9.4860(10)
_cell_length_b                   10.8230(10)
_cell_length_c                   23.3220(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2394.4(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.24
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               8100767
Crystal structure of 1,3,5-tri-2-propyl-2,4-dioxohexahydro-1,3,5-triazine, C~12~H~23~N~3~O~2~
Klepp, O. Kurt; Schmidt, Harald; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 567–568; doi:

data_8100768
_publ_section_title
;
Crystal structure of 1,3,5-tri-2-propyl-2,4-dioxohexahydro-1,3,5-triazine, 
C~12~H~23~N~3~O~2~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              567
_journal_page_last               568
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C12 H23 N3 O2'
_chemical_formula_structural     'C12 H23 N3 O2'
_chemical_formula_sum            'C12 H23 N3 O2'
_chemical_formula_weight         241.33
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.033(2)
_cell_length_b                   17.658(8)
_cell_length_c                   13.224(5)
_cell_measurement_temperature    294
_cell_volume                     1409
_exptl_crystal_density_diffrn    1.138
_refine_ls_wR_factor_obs         0.0480
_cod_database_code               8100768
Crystal structure of diaqualutetium(III) succinate dihydrate, Lu(H~2~O) ~2~(C~4~H~4~O~4~)~1.5 ~· 2H~2~O, the first succinate of a trivalent cation
Fleck, Michel; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 569–570; doi:

data_8100769
_publ_section_title
;
Crystal structure of diaqualutetium(III) succinate dihydrate, Lu(H~2~O)
~2~(C~4~H~4~O~4~)~1.5 ~&#x00B7; 2H~2~O, the first succinate of a trivalent 
cation
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              569
_journal_page_last               570
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'Lu, 1.5 (C4 H4 O4), 4 (H2 O)'
_chemical_formula_structural     'Lu (C4 H4 O4)1.5(H2 O)2 . 2H2 O'
_chemical_formula_sum            'C6 H14 Lu O10'
_chemical_formula_weight         421.14
_chemical_name_common            Lutetiumsuccinate-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                 97.38(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.2240(10)
_cell_length_b                   26.055(5)
_cell_length_c                   8.800(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1187.9(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.355
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C6 H14 Lu1 O10'
_cod_database_code               8100769
Crystal structure of 3-bromochromone, C~9~H~5~BrO~2~
Huang, Victor; Staples, Richard J.; Zeitschrift für Kristallographie - New Crystal Structures 217 (2002) 554–554; doi:10.1524/ncrs.2002.217.jg.554

data_8100770
_publ_section_title
;
Crystal structure of 3-bromochromone, C~9~H~5~BrO~2~
;
_journal_coden_ASTM              ZKNSFT
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              554
_journal_page_last               554
_journal_paper_doi               10.1524/ncrs.2002.217.jg.554
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         C9H5BrO2
_chemical_formula_structural     'C9 H5 Br O2'
_chemical_formula_sum            'C9 H5 Br O2'
_chemical_formula_weight         225.04
_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                   4.7785(16)
_cell_length_b                   10.510(4)
_cell_length_c                   15.876(5)
_cell_measurement_temperature    213(2)
_cell_volume                     797.3(5)
_diffrn_ambient_temperature      213(2)
_exptl_crystal_density_diffrn    1.875
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

 Updated bibliographic information.

 Antanas Vaitkus,
 2021-04-22
;
_cod_original_formula_sum        'C9 H5 Br1 O2'
_cod_database_code               8100770