Tuning cobalt(III) Schiff base complexes as activated protein inhibitors.
Heffern, Marie C.; Reichova, Viktorie; Coomes, Joseph L.; Harney, Allison S.; Bajema, Elizabeth A.; Meade, Thomas J.; Inorganic chemistry 54 (2015) 9066–9074; doi:10.1021/acs.inorgchem.5b01415

data_4346413
_publ_section_title
;
 Tuning cobalt(III) Schiff base complexes as activated protein inhibitors.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9066
_journal_page_last               9074
_journal_paper_doi               10.1021/acs.inorgchem.5b01415
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C56 H88 Co2 N12 O4, 2(Br)'
_chemical_formula_sum            'C56 H88 Br2 Co2 N12 O4'
_chemical_formula_weight         1271.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2014-09-08
_audit_creation_method
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2015-08-10 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 109.007(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.0820(6)
_cell_length_b                   23.4788(10)
_cell_length_c                   9.2804(4)
_cell_measurement_reflns_used    2267
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.498
_cell_measurement_theta_min      3.320
_cell_volume                     2901.1(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XM (Sheldrick, 2008)'
_diffrn_ambient_temperature      99.96
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.919
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13777
_diffrn_reflns_point_group_measured_fraction_full 0.919
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.975
_diffrn_reflns_theta_min         3.319
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    6.534
_exptl_absorpt_correction_T_max  0.3530
_exptl_absorpt_correction_T_min  0.2380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/2 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0792 before and 0.0506 after correction.
The Ratio of minimum to maximum transmission is 0.6742.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       needle
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.022
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         4811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0556P)^2^+1.3116P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1161
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3533
_reflns_number_total             4811
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {7884d0d1-5304-487c-881b-e7cf50346abf}
_cod_data_source_file            ic5b01415_si_002.cif
_cod_data_source_block           cx0005
_cod_database_code               4346413
_shelxl_version_number           2014-3
_shelx_estimated_absorpt_t_max   0.870
_shelx_estimated_absorpt_t_min   0.211
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B),
 C19(H19A,H19B), C20(H20A,H20B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B),
  C27(H27A,H27B), C28(H28A,H28B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C13(H13), C14(H14), C15(H15), C21(H21), C22(H22), C23(H23)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_shelx_res_checksum              17153
_shelx_hkl_checksum              18478
_olex2_submission_original_sample_id MHCoDilmDeca082814
_olex2_submission_special_instructions 'No special instructions were received'