Intramolecular hydrogen bonding in dichloridobis(3,5-di-<i>tert</i>-butyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)cobalt(II) as a consequence of ligand steric bulk
Guzei, Ilia A.; Spencer, Lara C.; Ainooson, Michael K.; Darkwa, James; Acta Crystallographica Section C 66 (2010) m336–m338; doi:10.1107/S0108270110040412

data_2017846
_publ_section_title
;
 Intramolecular hydrogen bonding in
 dichloridobis(3,5-di-<i>tert</i>-butyl-1<i>H</i>-pyrazole-\k<i>N</i>^2^)cobalt(II)
 as a consequence of ligand steric bulk
;
_journal_coeditor_code           KU3032
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m336
_journal_page_last               m338
_journal_paper_doi               10.1107/S0108270110040412
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co Cl2 (C11 H20 Cl1 N2)2]'
_chemical_formula_moiety         'C22 H40 Cl2 Co N4'
_chemical_formula_sum            'C22 H40 Cl2 Co N4'
_chemical_formula_weight         490.41
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.22(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.483(4)
_cell_length_b                   17.516(7)
_cell_length_c                   12.604(4)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      69.97
_cell_measurement_theta_min      4.32
_cell_volume                     2755.9(17)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008), DIAMOND (Brandenburg, 1999) and
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), publCIF (Westrip, 2010) and modiCIFer
(Guzei, 2007)
;
_computing_structure_refinement
'SHELXTL (Sheldrick, 2008) and FCF_filter (Guzei, 2007)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART APEXII area-detector'
_diffrn_measurement_method       '0.50\% \w and 0.5 \% \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            44217
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         69.97
_diffrn_reflns_theta_min         4.32
_exptl_absorpt_coefficient_mu    6.760
_exptl_absorpt_correction_T_max  0.2363
_exptl_absorpt_correction_T_min  0.1509
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.414
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5156
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0675
_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^)+(0.1082P)^2^+2.7564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1940
_refine_ls_wR_factor_ref         0.2051
_reflns_number_gt                4195
_reflns_number_total             5156
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3032.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2017846
_cod_database_fobs_code          2017846