Synthesis and Characterization of Cobalt(II) <i>N</i>,<i>N</i>'-Diphenylazodioxide Complexes.
Emhoff, Kylin A.; Balaraman, Lakshmi; Simpson, Sydney R.; Stromyer, Michael L.; Kalil, Haitham F.; Beemiller, James R.; Sikatzki, Philipp; Eshelman, Teya S.; Salem, Ahmed M. H.; DeBord, Michael A.; Panzner, Matthew J.; Youngs, Wiley J.; Boyd, W. Christopher; ACS omega 3 (2018) 16021–16027; doi:10.1021/acsomega.8b01200

data_4516115
_publ_section_title
;
 Synthesis and Characterization of Cobalt(II)
 <i>N</i>,<i>N</i>'-Diphenylazodioxide Complexes.
;
_journal_issue                   11
_journal_name_full               'ACS omega'
_journal_page_first              16021
_journal_page_last               16027
_journal_paper_doi               10.1021/acsomega.8b01200
_journal_volume                  3
_journal_year                    2018
_chemical_formula_moiety         'C34 H28 Co N6 O4, 2(P F6), (C H2 Cl2)'
_chemical_formula_sum            'C35 H30 Cl2 Co F12 N6 O4 P2'
_chemical_formula_weight         1018.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 103.746(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.0797(9)
_cell_length_b                   13.4393(4)
_cell_length_c                   25.3112(8)
_cell_measurement_reflns_used    9235
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.51
_cell_measurement_theta_min      2.49
_cell_volume                     9278.2(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker 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  0.0725
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            57343
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.299
_diffrn_reflns_theta_min         1.493
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4104
_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.304
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.525
_refine_diff_density_min         -1.540
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0775
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.3735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2463
_refine_ls_wR_factor_ref         0.2832
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5976
_reflns_number_total             9419
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao8b01200_si_003.cif
_cod_data_source_block           mls_a_sq_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4516115
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.821
_shelx_estimated_absorpt_t_max   0.938
_shelx_res_checksum              19184
_shelx_hkl_checksum              93748
_shelx_fab_checksum              87506