Novel C-HC contacts involving 3,5-dimethylpyrazole ligands in a tetracoordinate Co(ii) complex.
Chakravorty, Stutee; Platts, James A.; Das, Birinchi K.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 11605–11612; doi:10.1039/c1dt10948k

data_7017036
_publ_section_title
;
 Novel C-HC contacts involving 3,5-dimethylpyrazole ligands in a
 tetracoordinate Co(ii) complex.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11605
_journal_page_last               11612
_journal_paper_doi               10.1039/c1dt10948k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C48 H50 Co2 N12 O17'
_chemical_formula_weight         1184.86
_chemical_name_common
Bis(pyridine-4-nitrile)bis(eta$1!-4-nitrobenzoato)cobalt(ii)
_chemical_name_systematic
;
Bis(pyridine-4-nitrile)bis(<i>\h</i>^1^-4-nitrobenzoato)cobalt(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.477(3)
_cell_angle_beta                 90.516(3)
_cell_angle_gamma                113.362(2)
_cell_formula_units_Z            2
_cell_length_a                   12.2261(5)
_cell_length_b                   13.3635(5)
_cell_length_c                   19.8450(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2875.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_av_sigmaI/netI    0.2112
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43024
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  0.9084
_exptl_absorpt_correction_T_min  0.7576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS: Blessing, R. (1995), Acta Cryst., A51, 33'
_exptl_crystal_colour            violet-blue
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     737
_refine_ls_number_reflns         14092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.2804
_refine_ls_R_factor_gt           0.0854
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1062P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1827
_refine_ls_wR_factor_ref         0.2590
_reflns_number_gt                4197
_reflns_number_total             14092
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1dt10948k.txt
_cod_data_source_block           conbzdmp
_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 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7017036