Paramagnetic Resonance of Cobalt(II) Trispyrazolylmethanes and Counterion Association.
Marts, Amy R.; Kaine, Joshua C.; Baum, Robert R.; Clayton, Vivien L.; Bennett, Jami R.; Cordonnier, Laura J.; McCarrick, Robert; Hasheminasab, Abed; Crandall, Laura A.; Ziegler, Christopher J.; Tierney, David L.; Inorganic chemistry 56 (2017) 618–626; doi:10.1021/acs.inorgchem.6b02520

data_4344992
_publ_section_title
;
 Paramagnetic Resonance of Cobalt(II) Trispyrazolylmethanes and Counterion
 Association.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              618
_journal_page_last               626
_journal_paper_doi               10.1021/acs.inorgchem.6b02520
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C20 H20 B2 Co F8 N12'
_chemical_formula_weight         661.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.963(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3282(5)
_cell_length_b                   7.7874(4)
_cell_length_c                   16.8891(9)
_cell_measurement_reflns_used    5148
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.47
_cell_volume                     1328.89(12)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0313
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10788
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.085
_diffrn_reflns_theta_max         25.085
_diffrn_reflns_theta_min         2.134
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  .7452
_exptl_absorpt_correction_T_min  .6416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.512
_exptl_crystal_size_mid          0.364
_exptl_crystal_size_min          0.356
_refine_diff_density_max         2.712
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0728
_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^)+(0.1136P)^2^+9.1570P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1872
_refine_ls_wR_factor_ref         0.1917
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2147
_reflns_number_total             2360
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02520_si_001.cif
_cod_data_source_block           Co(Tpz)2BF4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 4344992--4344993.cif.
;
_cod_database_code               4344992
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.703
_shelx_estimated_absorpt_t_max   0.779
_shelx_res_checksum              58679
_shelx_hkl_checksum              57233