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_4516114
_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         'C48 H40 Co N8 O8, 2(F6 P)'
_chemical_formula_sum            'C48 H40 Co F12 N8 O8 P2'
_chemical_formula_weight         1205.75
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8106(4)
_cell_length_b                   12.8106(4)
_cell_length_c                   30.5131(10)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.56
_cell_volume                     5007.5(3)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_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  0.0308
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            22041
_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         26.282
_diffrn_reflns_theta_min         1.724
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2452
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0295
_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^)+(0.0194P)^2^+7.7846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0688
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2168
_reflns_number_total             2536
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao8b01200_si_002.cif
_cod_data_source_block           mp
_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_cell_volume        5007.5(4)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4516114
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.899
_shelx_estimated_absorpt_t_max   0.958
_shelx_res_checksum              8232
_shelx_hkl_checksum              26334