LMucko/crystallography-open-database huggingface dataset:
Synthesis and Catalytic Activity of Gold Chiral Nitrogen Acyclic Carbenes and Gold Hydrogen Bonded Heterocyclic Carbenes in Cyclopropanation of Vinyl Arenes and in Intramolecular Hydroalkoxylation of Allenes
Camino Bartolomé; Domingo García-Cuadrado; Zoraida Ramiro; Pablo Espinet; Inorganic Chemistry 49 (2010) 9758–9764; doi:10.1021/ic101059c

data_4316920
_publ_contact_author
;
 Camino Bartolome
 IU CINQUIMA/Quimica Inorganica
 Facultad de Ciencias
 Universidad de Valladolid
 E47071
 Valladolid
 Spain
;
_publ_contact_author_email       caminob@qi.uva.es
_publ_contact_author_fax         '+34 983 186350'
_publ_contact_author_phone       '+34 983 186342'
_publ_section_title
;
 Synthesis and Catalytic Activity of Gold Chiral Nitrogen Acyclic Carbenes
 and Gold Hydrogen Bonded Heterocyclic Carbenes in Cyclopropanation of
 Vinyl Arenes and in Intramolecular Hydroalkoxylation of Allenes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9758
_journal_page_last               9764
_journal_paper_doi               10.1021/ic101059c
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C14 H15 Au Cl N4'
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6832(2)
_cell_length_b                   16.2667(3)
_cell_length_c                   19.8061(4)
_cell_volume                     3119.73(11)
_cod_data_source_file            ic101059c_si_002.cif
_cod_data_source_block           2
_cod_original_cell_volume        3119.73
_cod_database_code               4316920
_cod_duplicate_entry 4316918
Crystal Structures and Magnetic Properties of New Europium Melilites Eu2MSi2O7 (M = Mg, Mn) and Their Strontium Analogues
Takashi Endo; Yoshihiro Doi; Makoto Wakeshima; Yukio Hinatsu; Inorganic Chemistry 49 (2010) 10809–10814; doi:10.1021/ic1011007

data_4317120
_publ_contact_author_address
;Division of Chemistry,
Graduate School of Science,
Hokkaido University,
Sapporo 060-0810, Japan
;
_publ_contact_author_email       t-endo38232@mail.sci.hokudai.ac.jp
_publ_contact_author_fax         +81-11-706-2702
_publ_contact_author_name        'Takashi Endo'
_publ_contact_author_phone       +81-11-706-4931
_publ_section_title
;
 Crystal Structures and Magnetic Properties of New Europium Melilites
 Eu2MSi2O7 (M = Mg, Mn) and Their Strontium Analogues
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10809
_journal_page_last               10814
_journal_paper_doi               10.1021/ic1011007
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'O3 Si Sr'
_chemical_formula_weight         163.70
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 112.12(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            12
_cell_length_a                   12.360(9)
_cell_length_b                   7.143(3)
_cell_length_c                   10.945(7)
_cell_measurement_temperature    293(2)
_cell_volume                     895.2(10)
_diffrn_ambient_temperature      293
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a1'
_diffrn_radiation_wavelength     1.54059
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.020
_pd_meas_2theta_range_max        120.000
_pd_meas_2theta_range_min        10.000
_pd_meas_number_of_points        5501
_pd_phase_name                   SrSiO3
_pd_proc_ls_prof_R_factor        0.068
_pd_proc_ls_prof_wR_expected     0.045
_pd_proc_ls_prof_wR_factor       0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.07
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_constraints    14
_refine_ls_R_I_factor            1.259
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      calc
_cod_data_source_file            ic1011007_si_002_1.cif
_cod_data_source_block           Sr2MnSi2O7_phase2_SrSiO3
_cod_original_cell_volume        895.2(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        ' O3 Si Sr '
_cod_database_code               4317120
Crystal Structures and Magnetic Properties of New Europium Melilites Eu2MSi2O7 (M = Mg, Mn) and Their Strontium Analogues
Takashi Endo; Yoshihiro Doi; Makoto Wakeshima; Yukio Hinatsu; Inorganic Chemistry 49 (2010) 10809–10814; doi:10.1021/ic1011007

data_4317121
_publ_contact_author_address
;Division of Chemistry,
Graduate School of Science,
Hokkaido University,
Sapporo 060-0810, Japan
;
_publ_contact_author_email       t-endo38232@mail.sci.hokudai.ac.jp
_publ_contact_author_fax         +81-11-706-2702
_publ_contact_author_name        'Takashi Endo'
_publ_contact_author_phone       +81-11-706-4931
_publ_section_title
;
 Crystal Structures and Magnetic Properties of New Europium Melilites
 Eu2MSi2O7 (M = Mg, Mn) and Their Strontium Analogues
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10809
_journal_page_last               10814
_journal_paper_doi               10.1021/ic1011007
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'Eu2 Mg O7 Si2'
_chemical_formula_weight         496.40
_space_group_IT_number           113
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      113
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.0138(2)
_cell_length_b                   8.0138(2)
_cell_length_c                   5.1711(1)
_cell_measurement_temperature    293
_cell_volume                     332.093(13)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a1'
_diffrn_radiation_wavelength     1.54059
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.020
_pd_meas_2theta_range_max        120.000
_pd_meas_2theta_range_min        10.000
_pd_meas_number_of_points        5501
_pd_phase_name                   Eu2MgSi2O7
_pd_proc_ls_prof_R_factor        0.070
_pd_proc_ls_prof_wR_expected     0.063
_pd_proc_ls_prof_wR_factor       0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.54
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_constraints    5
_refine_ls_R_I_factor            2.364
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      calc
_cod_data_source_file            ic1011007_si_002_2.cif
_cod_data_source_block           Eu2MgSi2O7
_cod_original_cell_volume        332.10(1)
_cod_original_formula_sum        'Eu2 Mg O7 Si2 '
_cod_database_code               4317121
Crystal Structures and Magnetic Properties of New Europium Melilites Eu2MSi2O7 (M = Mg, Mn) and Their Strontium Analogues
Takashi Endo; Yoshihiro Doi; Makoto Wakeshima; Yukio Hinatsu; Inorganic Chemistry 49 (2010) 10809–10814; doi:10.1021/ic1011007

data_4317122
_publ_contact_author_address
;Division of Chemistry,
Graduate School of Science,
Hokkaido University,
Sapporo 060-0810, Japan
;
_publ_contact_author_email       t-endo38232@mail.sci.hokudai.ac.jp
_publ_contact_author_fax         +81-11-706-2702
_publ_contact_author_name        'Takashi Endo'
_publ_contact_author_phone       +81-11-706-4931
_publ_section_title
;
 Crystal Structures and Magnetic Properties of New Europium Melilites
 Eu2MSi2O7 (M = Mg, Mn) and Their Strontium Analogues
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10809
_journal_page_last               10814
_journal_paper_doi               10.1021/ic1011007
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'Eu2 Mn O7 Si2'
_chemical_formula_weight         527.03
_space_group_IT_number           113
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      113
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.1390(2)
_cell_length_b                   8.1390(2)
_cell_length_c                   5.1635(1)
_cell_measurement_temperature    293
_cell_volume                     342.047(14)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a1'
_diffrn_radiation_wavelength     1.54059
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.020
_pd_meas_2theta_range_max        120.000
_pd_meas_2theta_range_min        10.000
_pd_meas_number_of_points        5501
_pd_phase_name                   Eu2MnSi2O7
_pd_proc_ls_prof_R_factor        0.071
_pd_proc_ls_prof_wR_expected     0.075
_pd_proc_ls_prof_wR_factor       0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.32
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_constraints    5
_refine_ls_R_I_factor            2.330
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      calc
_cod_data_source_file            ic1011007_si_002_3.cif
_cod_data_source_block           Eu2MnSi2O7
_cod_original_cell_volume        342.04(1)
_cod_original_formula_sum        'Eu2 Mn O7 Si2 '
_cod_database_code               4317122
Crystal Structures and Magnetic Properties of New Europium Melilites Eu2MSi2O7 (M = Mg, Mn) and Their Strontium Analogues
Takashi Endo; Yoshihiro Doi; Makoto Wakeshima; Yukio Hinatsu; Inorganic Chemistry 49 (2010) 10809–10814; doi:10.1021/ic1011007

data_4317123
_publ_contact_author_address
;Division of Chemistry,
Graduate School of Science,
Hokkaido University,
Sapporo 060-0810, Japan
;
_publ_contact_author_email       t-endo38232@mail.sci.hokudai.ac.jp
_publ_contact_author_fax         +81-11-706-2702
_publ_contact_author_name        'Takashi Endo'
_publ_contact_author_phone       +81-11-706-4931
_publ_section_title
;
 Crystal Structures and Magnetic Properties of New Europium Melilites
 Eu2MSi2O7 (M = Mg, Mn) and Their Strontium Analogues
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10809
_journal_page_last               10814
_journal_paper_doi               10.1021/ic1011007
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'Mg O7 Si2 Sr2'
_chemical_formula_weight         367.71
_space_group_IT_number           113
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      113
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.0107(2)
_cell_length_b                   8.0107(2)
_cell_length_c                   5.1636(1)
_cell_measurement_temperature    293(2)
_cell_volume                     331.355(13)
_diffrn_ambient_temperature      293
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a1'
_diffrn_radiation_wavelength     1.54059
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.020
_pd_meas_2theta_range_max        120.000
_pd_meas_2theta_range_min        10.000
_pd_meas_number_of_points        5501
_pd_phase_name                   Sr2MgSi2O7
_pd_proc_ls_prof_R_factor        0.050
_pd_proc_ls_prof_wR_expected     0.030
_pd_proc_ls_prof_wR_factor       0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.28
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_constraints    5
_refine_ls_R_I_factor            2.281
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      calc
_cod_data_source_file            ic1011007_si_002_4.cif
_cod_data_source_block           Sr2MgSi2O7
_cod_original_cell_volume        331.35(1)
_cod_database_code               4317123
Crystal Structures and Magnetic Properties of New Europium Melilites Eu2MSi2O7 (M = Mg, Mn) and Their Strontium Analogues
Takashi Endo; Yoshihiro Doi; Makoto Wakeshima; Yukio Hinatsu; Inorganic Chemistry 49 (2010) 10809–10814; doi:10.1021/ic1011007

data_4317124
_publ_contact_author_address
;Division of Chemistry,
Graduate School of Science,
Hokkaido University,
Sapporo 060-0810, Japan
;
_publ_contact_author_email       t-endo38232@mail.sci.hokudai.ac.jp
_publ_contact_author_fax         +81-11-706-2702
_publ_contact_author_name        'Takashi Endo'
_publ_contact_author_phone       +81-11-706-4931
_publ_section_title
;
 Crystal Structures and Magnetic Properties of New Europium Melilites
 Eu2MSi2O7 (M = Mg, Mn) and Their Strontium Analogues
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10809
_journal_page_last               10814
_journal_paper_doi               10.1021/ic1011007
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'Mn O7 Si2 Sr2'
_chemical_formula_weight         398.34
_space_group_IT_number           113
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      113
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.1315(1)
_cell_length_b                   8.1315(1)
_cell_length_c                   5.15887(9)
_cell_measurement_temperature    293(2)
_cell_volume                     341.111(8)
_diffrn_ambient_temperature      293
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a1'
_diffrn_radiation_wavelength     1.54059
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.020
_pd_meas_2theta_range_max        120.000
_pd_meas_2theta_range_min        10.000
_pd_meas_number_of_points        5501
_pd_phase_name                   Sr2MnSi2O7
_pd_proc_ls_prof_R_factor        0.068
_pd_proc_ls_prof_wR_expected     0.045
_pd_proc_ls_prof_wR_factor       0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.07
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_constraints    14
_refine_ls_R_I_factor            1.902
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      calc
_cod_data_source_file            ic1011007_si_002_5.cif
_cod_data_source_block           Sr2MnSi2O7
_cod_original_cell_volume        341.11(1)
_cod_database_code               4317124
Vibrational Spectra, Crystal Structures, Constitutional and Rotational Isomerism of FC(O)SCN and FC(O)NCS
Luis A. Ramos; Sonia E. Ulic; Rosana M. Romano; Mauricio F. Erben; Christian W. Lehmann; Eduard Bernhardt; Helmut Beckers; Helge Willner; Carlos O. Della Védova; Inorganic Chemistry 49 (2010) 11142–11157; doi:10.1021/ic101741e

data_4317197
_publ_section_title
;
 Vibrational Spectra, Crystal Structures, Constitutional and Rotational
 Isomerism of FC(O)SCN and FC(O)NCS
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11142
_journal_page_last               11157
_journal_paper_doi               10.1021/ic101741e
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C2 F N O S'
_chemical_formula_weight         105.09
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.784(2)
_cell_length_b                   3.9255(6)
_cell_length_c                   13.918(2)
_cell_volume                     807.7(2)
_cod_data_source_file            ic101741e_si_001_2.cif
_cod_data_source_block           6708
_cod_original_cell_volume        807.8(2)
_cod_database_code               4317197
Fluoradenes via palladium-catalyzed intramolecular arylation
Lingling Rong; Qiancai Liu; Yingbo Shi; Jie Tang; Chem.Commun. 47 (2011) 2155–; doi:10.1039/c0cc05004k

data_7105982
_publ_section_title
;
 Fluoradenes via palladium-catalyzed intramolecular arylation
;
_journal_name_full               Chem.Commun.
_journal_page_first              2155
_journal_paper_doi               10.1039/c0cc05004k
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C54 H29 N O2'
_chemical_formula_weight         723.780
_space_group_IT_number           11
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_date             2010-09-28
_audit_creation_method           SHELXL-97
_audit_update_record             2010-09-28
_cell_angle_alpha                90.000
_cell_angle_beta                 117.935(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   8.3866(3)
_cell_length_b                   28.4107(9)
_cell_length_c                   8.9081(4)
_cell_volume                     1875.21(12)
_refine_ls_R_factor_all          0.049
_cod_data_source_file            C0CC05004K.TXT
_cod_data_source_block           z1
_cod_original_cell_volume        1875.2(1)
_cod_original_sg_symbol_Hall     -P_2yb
_cod_database_code               7105982
Synthesis of Polyhalogenated 4,4'-Bipyridines via a Simple Dimerization Procedure
Mohamed Abboud; Victor Mamane; Emmanuel Aubert; Claude Lecomte; Yves Fort; Journal of Organic Chemistry 75 (2010) 3224–3231; doi:10.1021/jo100152e

data_4025415
_publ_contact_author_address
;Equipe Synth\`ese Organom\'etallique de R\'eactivit\'e (SOR)
Laboratoire SRSMC UMR CNRS-UHP 7565
Nancy-Universit\'e
Boulevard des Aiguillettes BP70239
54506 Vandoeuvre-l\`es-Nancy
France
;
_publ_contact_author_name        'Mamane, Victor'
_publ_section_title
;
 Synthesis of Polyhalogenated 4,4'-Bipyridines via a Simple Dimerization
 Procedure
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3224
_journal_page_last               3231
_journal_paper_doi               10.1021/jo100152e
_journal_volume                  75
_journal_year                    2010
_chemical_formula_sum            'C9 H7 Br2 Cl2 N2 O'
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 112.544(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1360(3)
_cell_length_b                   4.99500(10)
_cell_length_c                   17.5630(3)
_cell_volume                     1145.35(4)
_cod_data_source_file            jo100152e_si_007.cif
_cod_data_source_block           10-ma246p2
_cod_original_cell_volume        1145.35
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4025415
Synthesis of cis-3-Acyl-4-alkenylpyrrolidines via Gold(I)-Catalyzed Cycloisomerization Reaction of (Z)-8-Aryl-5-tosyl-5-azaoct-2-en-7-yn-1-ols
Ming-Chang P. Yeh; Ming-Nan Lin; Wei-Jong Chang; Jia-Lun Liou; Ya-Fon Shih; Journal of Organic Chemistry 75 (2010) 6031–6034; doi:10.1021/jo101148e

data_4025641
_publ_section_title
;
 Synthesis of cis-3-Acyl-4-alkenylpyrrolidines via Gold(I)-Catalyzed
 Cycloisomerization Reaction of
 (Z)-8-Aryl-5-tosyl-5-azaoct-2-en-7-yn-1-ols
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6031
_journal_page_last               6034
_journal_paper_doi               10.1021/jo101148e
_journal_volume                  75
_journal_year                    2010
_chemical_formula_sum            'C27 H27 N O3 S'
_chemical_formula_weight         445.560
_space_group_IT_number           14
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2009-12-01
_audit_creation_method           SHELXL-97
_audit_update_record             2009-12-01
_cell_angle_alpha                90.000
_cell_angle_beta                 94.834(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   10.5177(2)
_cell_length_b                   8.3547(2)
_cell_length_c                   26.6108(7)
_cell_volume                     2330.03(9)
_refine_ls_R_factor_all          0.100
_cod_data_source_file            jo101148e_si_003_5.cif
_cod_data_source_block           10257
_cod_original_cell_volume        2330.0(1)
_cod_original_sg_symbol_Hall     -P_2ybc
_cod_database_code               4025641