Modulating the Primary and Secondary Coordination Spheres within a Series of Co(II)-OH Complexes.
Jones, Jason R.; Ziller, Joseph W.; Borovik, A. S.; Inorganic chemistry 56 (2017) 1112–1120; doi:10.1021/acs.inorgchem.6b01956

data_4345041
_publ_section_title
;
 Modulating the Primary and Secondary Coordination Spheres within a Series
 of Co(II)-OH Complexes.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1112
_journal_page_last               1120
_journal_paper_doi               10.1021/acs.inorgchem.6b01956
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C31 H58 Co K2 N8 O7 S'
_chemical_formula_weight         824.04
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                68.6652(7)
_cell_angle_beta                 87.4545(8)
_cell_angle_gamma                69.8767(7)
_cell_formula_units_Z            2
_cell_length_a                   11.9841(7)
_cell_length_b                   12.9122(7)
_cell_length_c                   14.8689(8)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    88(2)
_cell_measurement_theta_max      28.95
_cell_measurement_theta_min      2.23
_cell_volume                     2003.73(19)
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2013/1'
_diffrn_ambient_temperature      88(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24680
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.122
_diffrn_reflns_theta_min         1.477
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             874
_exptl_crystal_size_max          0.521
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.072
_refine_diff_density_max         1.781
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         9933
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0407P)^2^+2.2234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0942
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8259
_reflns_number_total             9933
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01956_si_002.cif
_cod_data_source_block           asb415
_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/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4345041--4345042.cif.
;
_cod_database_code               4345041
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.699
_shelx_estimated_absorpt_t_max   0.949
_shelx_res_checksum              3074
_shelx_hkl_checksum              56520