Pyrrolylmethyl Functionalized o-Carborane Derivatives
Dai, Huimin; Liu, Guifeng; Zhang, Xiaolei; Yan, Hong; Lu, Changsheng; Organometallics 35 (2016) 1488–; doi:10.1021/acs.organomet.6b00082

data_4088432
_publ_section_title
;
 Pyrrolylmethyl Functionalized o-Carborane Derivatives
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              1488
_journal_paper_doi               10.1021/acs.organomet.6b00082
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C27 H37 B10 Co N O4.50 S2'
_chemical_formula_sum            'C27 H37 B10 Co N O4.5 S2'
_chemical_formula_weight         678.73
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.046(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.777(2)
_cell_length_b                   13.8086(19)
_cell_length_c                   17.037(2)
_cell_measurement_reflns_used    1967
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      19.46
_cell_measurement_theta_min      2.20
_cell_volume                     3665.5(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_av_sigmaI/netI    0.1202
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18091
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  0.8664
_exptl_absorpt_correction_T_min  0.8369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     457
_refine_ls_number_reflns         6433
_refine_ls_number_restraints     89
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0610P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.1791
_reflns_number_gt                3355
_reflns_number_total             6433
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00082_si_002.cif
_cod_data_source_block           4a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3665.5(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C27 H37 B10 Co N O4.50 S2'
_cod_database_code               4088432