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_4088435
_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         'C24 H35 B10 Co N2 O4 S2'
_chemical_formula_sum            'C24 H35 B10 Co N2 O4 S2'
_chemical_formula_weight         646.69
_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_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                 112.600(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.031(2)
_cell_length_b                   24.665(5)
_cell_length_c                   13.055(3)
_cell_measurement_reflns_used    3630
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.20
_cell_measurement_theta_min      2.22
_cell_volume                     3279.2(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17768
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  0.9348
_exptl_absorpt_correction_T_min  0.9103
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6437
_refine_ls_number_restraints     131
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0783P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1482
_reflns_number_gt                4405
_reflns_number_total             6437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00082_si_002.cif
_cod_data_source_block           7i
_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        3279.2(11)
_cod_original_sg_symbol_H-M      p2(1)/c
_cod_database_code               4088435