LMucko/crystallography-open-database huggingface dataset:
Crystal structure of methyl <i>N</i>,<i>O</i>-diacetyl-<i>α </i>-L-acosaminide, C~11~H~19~NO~5~
Henkel, Sonja; Menzel, Andreas; Jäger, Volker; Zeitschrift für Kristallographie - New Crystal Structures 213 (1998) 795–796; doi:

data_8101655
_publ_section_title
;
Crystal structure of methyl <i>N</i>,<i>O</i>-diacetyl-<i>\a
</i>-L-acosaminide, C~11~H~19~NO~5~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              795
_journal_page_last               796
_journal_volume                  213
_journal_year                    1998
_chemical_formula_sum            'C11 H19 N O3'
_chemical_formula_weight         245.3
_chemical_melting_point          432
_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                   5.0210(10)
_cell_length_b                   12.857(2)
_cell_length_c                   20.978(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1354.2(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.203
_refine_ls_R_factor_obs          0.0534
_refine_ls_wR_factor_obs         0.1244
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '432 K' was changed to '432' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               8101655
Crystal structure of kalium copper trithiohafnate(IV), KCuHfS~3~
Klepp, O. Kurt; Sturmayr, Dietmar; Zeitschrift für Kristallographie - New Crystal Structures 213 (1998) 693–693; doi:

data_8101656
_publ_section_title
;
Crystal structure of kalium copper trithiohafnate(IV), KCuHfS~3~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              693
_journal_page_last               693
_journal_volume                  213
_journal_year                    1998
_chemical_formula_structural     'Cu1 Hf1 K1 S3'
_chemical_formula_sum            'Cu Hf K S3'
_chemical_formula_weight         377.32
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.717(3)
_cell_length_b                   14.011(9)
_cell_length_c                   9.766(6)
_cell_measurement_temperature    294
_cell_volume                     509(1)
_diffrn_ambient_temperature      294
_exptl_crystal_density_diffrn    4.93
_refine_ls_R_factor_obs          0.033
_refine_ls_wR_factor_obs         0.028
_cod_original_formula_sum        'Cu1 Hf1 K1 S3'
_cod_database_code               8101656
Crystal structure of dicaesium triselenozirconate(IV), Cs~2~ZrSe~3~
Klepp, O. Kurt; Kolb, Andreas; Zeitschrift für Kristallographie - New Crystal Structures 213 (1998) 694–694; doi:

data_8101657
_publ_section_title
;
Crystal structure of dicaesium triselenozirconate(IV), Cs~2~ZrSe~3~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              694
_journal_page_last               694
_journal_volume                  213
_journal_year                    1998
_chemical_formula_structural     'Cs2 Se3 Zr1'
_chemical_formula_sum            'Cs2 Se3 Zr'
_chemical_formula_weight         593.91
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.077(4)
_cell_length_b                   9.510(1)
_cell_length_c                   7.137(1)
_cell_measurement_temperature    294
_cell_volume                     887.6(5)
_diffrn_ambient_temperature      294
_exptl_crystal_density_diffrn    4.44
_refine_ls_R_factor_obs          0.018
_refine_ls_wR_factor_obs         0.021
_cod_original_formula_sum        'Cs2 Se3 Zr1'
_cod_database_code               8101657
Crystal structure of 3-hydroxy-6-methoxyflavone, C~16~H~12~O~4~
Shoja, M.; Zeitschrift für Kristallographie - New Crystal Structures 213 (1998) 731–732; doi:

data_8101658
_publ_section_title
;
Crystal structure of 3-hydroxy-6-methoxyflavone, C~16~H~12~O~4~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              731
_journal_page_last               732
_journal_volume                  213
_journal_year                    1998
_chemical_formula_sum            'C16 H12 O4'
_chemical_formula_weight         268.27
_chemical_melting_point          477.6(5)
_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                90.00000
_cell_angle_beta                 102.13(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   6.745(9)
_cell_length_b                   9.8761(9)
_cell_length_c                   19.342(2)
_cell_measurement_temperature    293
_cell_volume                     1259.7(17)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.415
_refine_ls_R_factor_obs          .038
_refine_ls_wR_factor_obs         .038
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '204-205\%C' was changed to
'477.6(5)' - 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_original_sg_symbol_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8101658
Crystal structure of 1-benzyl-2-methyl-3-carbethoxy-7<i>S</i>-iodo- 4,5,6,7-3a(<i>R</i>),7a(<i>S</i>)-hexahydroindole, C~19~H~24~INO~2~
Zukerman-Schpector, J.; Carvalho, Cristina C.; Ferraz, Helena M.C.; Pereira, Fernando L.C.; Zinner, L.B.; Vicentini, G.; Zeitschrift für Kristallographie - New Crystal Structures 213 (1998) 735–736; doi:

data_8101659
_publ_section_title
;
Crystal structure of 1-benzyl-2-methyl-3-carbethoxy-7<i>S</i>-iodo-
4,5,6,7-3a(<i>R</i>),7a(<i>S</i>)-hexahydroindole, C~19~H~24~INO~2~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              735
_journal_page_last               736
_journal_volume                  213
_journal_year                    1998
_chemical_formula_moiety         'C19 H24 I N O2'
_chemical_formula_sum            'C19 H24 I N O2'
_chemical_formula_weight         425.309
_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                   5.4734(3)
_cell_length_b                   11.8407(7)
_cell_length_c                   28.508(3)
_cell_volume                     1847.57(24)
_diffrn_ambient_temperature      191(1)
_exptl_crystal_density_diffrn    1.529
_refine_ls_R_factor_obs          0.0315
_refine_ls_wR_factor_obs         0.0803
_cod_database_code               8101659
Crystal structure of 2-amino-5-methyl-3<i>H</i>-1,3,4-thiadiazolium chloride hydrate, [C~2~N~2~SH(CH~3~)(NH~2~)]^+^Cl^-^ · H~2~O
Pilz, Astrid; Müller, Ulrich; Díaz, Isabel; Fernández, Vicente; Zeitschrift für Kristallographie - New Crystal Structures 213 (1998) 773–774; doi:

data_8101660
_publ_section_title
;
Crystal structure of 2-amino-5-methyl-3<i>H</i>-1,3,4-thiadiazolium 
chloride hydrate, [C~2~N~2~SH(CH~3~)(NH~2~)]^+^Cl^-^ &#x00B7; H~2~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              773
_journal_page_last               774
_journal_volume                  213
_journal_year                    1998
_chemical_formula_moiety
'[C2 N2 S H (C H3) (N H2)]^+^ Cl^-^ \\cdot H2 O'
_chemical_formula_structural
'[C2 N2 S H (C H3) (N H2)]^+^ Cl^-^ \\cdot H2 O'
_chemical_formula_sum            'C3 H8 Cl N3 O S'
_chemical_formula_weight         169.63
_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                   5.2000(14)
_cell_length_b                   9.592(2)
_cell_length_c                   15.215(3)
_cell_measurement_temperature    298(2)
_cell_volume                     758.9(3)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.485
_refine_ls_R_factor_obs          0.0290
_refine_ls_wR_factor_obs         0.0714
_cod_database_code               8101660
Crystal structure of dibromo[(-)-2,2-dimethyl-4,5-bis(diphenylphoshinomethyl)- 1,3-dioxolane-<i>P</i>,<i>P</i>'] nickel-dichloromethane (1/1), C~31~H~32~Br~2~NiO~2~P~2~ · CH~2~Cl~2~
Frenzen, Gerlinde; Pilz, Astrid; Frauenrath, Herbert; Reim, Stefan; Zeitschrift für Kristallographie - New Crystal Structures 213 (1998) 775–776; doi:

data_8101661
_publ_section_title
;Crystal structure of
 dibromo[(-)-2,2-dimethyl-4,5-bis(diphenylphoshinomethyl)-
1,3-dioxolane-<i>P</i>,<i>P</i>']
 nickel-dichloromethane (1/1), C~31~H~32~Br~2~NiO~2~P~2~ &#x00B7; CH~2~Cl~2~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              775
_journal_page_last               776
_journal_volume                  213
_journal_year                    1998
_chemical_formula_structural     'C31H32Br2NiO2P2 x CH2Cl2'
_chemical_formula_sum            'C32 H32 Br2 Cl2 Ni O2 P2'
_chemical_formula_weight         799.95
_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                   10.7350(10)
_cell_length_b                   17.560(3)
_cell_length_c                   17.6850(10)
_cell_measurement_temperature    293(2)
_cell_volume                     3333.7(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.594
_refine_ls_R_factor_obs          0.0687
_refine_ls_wR_factor_obs         0.1734
_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               8101661
Crystal structure of diiodo[(-)-2,2-dimethyl-4,5-bis(diphenylphoshinomethyl)- 1,3-dioxolane-<i>P</i>,<i>P</i>'] nickel, C~31~H~32~I~2~NiO~2~P~2~
Frenzen, Gerlinde; Rabe, Susanne; Frauenrath, Herbert; Reim, Stefan; Zeitschrift für Kristallographie - New Crystal Structures 213 (1998) 777–778; doi:

data_8101662
_publ_section_title
;
Crystal structure of diiodo[(-)-2,2-dimethyl-4,5-bis(diphenylphoshinomethyl)-
1,3-dioxolane-<i>P</i>,<i>P</i>'] nickel, C~31~H~32~I~2~NiO~2~P~2~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              777
_journal_page_last               778
_journal_volume                  213
_journal_year                    1998
_chemical_formula_sum            'C31 H32 I2 Ni O2 P2'
_chemical_formula_weight         811.02
_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                   9.8823(8)
_cell_length_b                   17.411(2)
_cell_length_c                   18.608(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3201.8(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.682
_refine_ls_R_factor_obs          0.0465
_refine_ls_wR_factor_obs         0.1137
_cod_database_code               8101662
Crystal structure of 1,2-dihydroxytricyclo[5.3.1.1^2,6^]dodeca-4,8- dien-3,10,11,12-tetraone, C~20~H~24~O~6~
Krämer, W.; Geyer, E.; Schollmeyer, D.; Zeitschrift für Kristallographie - New Crystal Structures 213 (1998) 785–786; doi:

data_8101663
_publ_section_title
;
Crystal structure of 1,2-dihydroxytricyclo[5.3.1.1^2,6^]dodeca-4,8-
dien-3,10,11,12-tetraone, C~20~H~24~O~6~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              785
_journal_page_last               786
_journal_volume                  213
_journal_year                    1998
_chemical_formula_sum            'C20 H24 O6'
_chemical_formula_weight         360.39
_chemical_melting_point          142
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 117.052(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.9916(7)
_cell_length_b                   8.7700(3)
_cell_length_c                   18.4892(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3609.04(18)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.327
_refine_ls_R_factor_obs          0.1082
_refine_ls_wR_factor_obs         0.2576
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8101663
Crystal structure of 1,7-dihydroxytricyclo[5.3.1.1^2,6^]dodeca-4,9- dien-3,8,11,12-tetraone, C~20~H~24~O~6~
Krämer, W.; Geyer, E.; Schollmeyer, D.; Zeitschrift für Kristallographie - New Crystal Structures 213 (1998) 787–788; doi:

data_8101664
_publ_section_title
;
Crystal structure of 1,7-dihydroxytricyclo[5.3.1.1^2,6^]dodeca-4,9-
dien-3,8,11,12-tetraone, C~20~H~24~O~6~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              787
_journal_page_last               788
_journal_volume                  213
_journal_year                    1998
_chemical_formula_sum            'C20 H24 O6'
_chemical_formula_weight         360.39
_chemical_melting_point          146(3)
_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                109.363(2)
_cell_angle_beta                 107.123(2)
_cell_angle_gamma                94.742(2)
_cell_formula_units_Z            3
_cell_length_a                   9.13210(10)
_cell_length_b                   12.4632(2)
_cell_length_c                   13.9134(3)
_cell_measurement_temperature    298(2)
_cell_volume                     1398.93(4)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.283
_refine_ls_R_factor_obs          0.0452
_refine_ls_wR_factor_obs         0.1318
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '144-149' was changed to '146(3)' -
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               8101664
Crystal structure of tetraphenylphosphonium-2,6-bis(trimethylsilyl) thiophenolate-toluene (1/0.5), [Ph~4~P][SC~6~H~3~(SiMe~3~)~2~] · 0.5C~7~H~8~
Hauptmann, Ralf; Schneider, Jörg; Köckerling, Martin; Henkel, Gerald; Zeitschrift für Kristallographie - New Crystal Structures 213 (1998) 781–782; doi:

data_8101665
_publ_section_title
;
Crystal structure of tetraphenylphosphonium-2,6-bis(trimethylsilyl)
thiophenolate-toluene (1/0.5), [Ph~4~P][SC~6~H~3~(SiMe~3~)~2~] &#x00B7; 
0.5C~7~H~8~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              781
_journal_page_last               782
_journal_volume                  213
_journal_year                    1998
_chemical_formula_moiety         'C39.5 H45 P S Si2'
_chemical_formula_structural     ' [Ph4 P][S C6 H3-2,6-(Si Me3)2]^.^0.5 C7 H8'
_chemical_formula_sum            'C39.5 H45 P S Si2'
_chemical_formula_weight         638.96
_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                 91.18(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.833(1)
_cell_length_b                   13.699(2)
_cell_length_c                   22.631(3)
_cell_measurement_temperature    150
_cell_volume                     3667.7(6)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.157
_refine_diff_density_rms         0.048
_refine_ls_R_factor_obs          0.0457
_refine_ls_wR_factor_obs         0.0892
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (19
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (39 times).

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               8101665
Crystal structure of ditetrahydrofuranecobalt(II) 2,6-bis(trimethylsilyl) thiophenolate, C~32~H~58~O~2~Si~4~S~2~Co
Hauptmann, Ralf; Schneider, Jörg; Henkel, Gerald; Zeitschrift für Kristallographie - New Crystal Structures 213 (1998) 783–784; doi:

data_8101666
_publ_section_title
;
Crystal structure of ditetrahydrofuranecobalt(II) 2,6-bis(trimethylsilyl)
thiophenolate, C~32~H~58~O~2~Si~4~S~2~Co
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              783
_journal_page_last               784
_journal_volume                  213
_journal_year                    1998
_chemical_formula_moiety         'C32 H58 O2 Si4 S2 Co'
_chemical_formula_sum            'C32 H58 Co O2 S2 Si4'
_chemical_formula_weight         710.59
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.74(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.057(10)
_cell_length_b                   14.132(5)
_cell_length_c                   17.794(7)
_cell_measurement_temperature    150
_cell_volume                     7800.81
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.209
_refine_diff_density_rms         0.125
_refine_ls_R_factor_obs          0.0871
_refine_ls_wR_factor_obs         0.1283
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (40 times).

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

The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'monocline' was replaced with
'monoclinic' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C32 H58 O2 Si4 S2 Co'
_cod_database_code               8101666
Crystal structure of 2,2-bis(η^5^-2,4-cyclopentadiene-1-yl)- 2,5-bis(dimethylsilyl)-3,4-bis(phenyl)zirconacyclopentadiene, C~30~H~34~Si~2~Zr
Kempe, Rhett; Spannenberg, Anke; Kosse, Peer; Peulecke, Normen; Rosenthal, Uwe; Zeitschrift für Kristallographie - New Crystal Structures 213 (1998) 789–790; doi:

data_8101667
_publ_section_title
;
Crystal structure of 2,2-bis(\h^5^-2,4-cyclopentadiene-1-yl)-
2,5-bis(dimethylsilyl)-3,4-bis(phenyl)zirconacyclopentadiene, C~30~H~34~Si~2~Zr
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              789
_journal_page_last               790
_journal_volume                  213
_journal_year                    1998
_chemical_formula_sum            'C30 H34 Si2 Zr'
_chemical_formula_weight         541.97
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   20.783(1)
_cell_length_b                   20.783(1)
_cell_length_c                   25.952(2)
_cell_measurement_temperature    293(2)
_cell_volume                     11209.5(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.285
_refine_ls_R_factor_obs          0.0352
_refine_ls_wR_factor_obs         0.0830
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               8101667