Electronic Structure Description of a Doubly Oxidized Bimetallic Cobalt Complex with Proradical Ligands.
Clarke, Ryan M.; Hazin, Khatera; Thompson, John R.; Savard, Didier; Prosser, Kathleen E.; Storr, Tim; Inorganic chemistry 55 (2016) 762–774; doi:10.1021/acs.inorgchem.5b02231

data_4344547
_publ_section_title
;
 Electronic Structure Description of a Doubly Oxidized Bimetallic Cobalt
 Complex with Proradical Ligands.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              762
_journal_page_last               774
_journal_paper_doi               10.1021/acs.inorgchem.5b02231
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C37 H48 Co N2 O2'
_chemical_formula_sum            'C37 H48 Co N2 O2'
_chemical_formula_weight         611.70
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                93.431(3)
_cell_angle_beta                 97.116(3)
_cell_angle_gamma                107.884(3)
_cell_formula_units_Z            2
_cell_length_a                   11.176(2)
_cell_length_b                   11.627(2)
_cell_length_c                   13.726(3)
_cell_measurement_temperature    296(2)
_cell_volume                     1675.3(6)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16314
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         27.825
_diffrn_reflns_theta_min         2.018
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick , 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_description       block
_exptl_crystal_F_000             654
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.610
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         6114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0678P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1201
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4838
_reflns_number_total             6114
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02231_si_002.cif
_cod_data_source_block           CoL
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        1675.2(6)
_cod_database_code               4344547
_shelx_res_checksum              42064
_shelx_hkl_checksum              84707