Dibromidobis(3,5-dimethyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)cobalt(II)
Tomyn, Stefania; Pavlenko, Vadim A.; Gumienna-Kontecka, Elżbieta; Penkova, Larysa; Kotova, Natalia V.; Acta Crystallographica Section E 67 (2011) m1491–; doi:10.1107/S1600536811039560

data_2232339
_publ_section_title
;
 Dibromidobis(3,5-dimethyl-1<i>H</i>-pyrazole-\k<i>N</i>^2^)cobalt(II)
;
_journal_coeditor_code           HY2475
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1491
_journal_paper_doi               10.1107/S1600536811039560
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co Br2 (C5 H8 N2)2]'
_chemical_formula_moiety         'C10 H16 Br2 Co N4'
_chemical_formula_sum            'C10 H16 Br2 Co N4'
_chemical_formula_weight         411.00
_chemical_name_systematic
;
Dibromidobis(3,5-dimethyl-1<i>H</i>-pyrazole-\k<i>N</i>^2^)cobalt(II)
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.152(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4729(4)
_cell_length_b                   14.1490(8)
_cell_length_c                   12.5280(6)
_cell_measurement_reflns_used    20628
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      36.63
_cell_measurement_theta_min      3.18
_cell_volume                     1478.38(13)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Oxford Diffraction KM-4 Xcalibur'
_diffrn_measurement_method       \w
_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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16432
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.551
_exptl_absorpt_correction_T_max  0.8562
_exptl_absorpt_correction_T_min  0.4202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.483
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         4270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0341P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                3182
_reflns_number_total             4270
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2475.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232339
_cod_database_fobs_code          2232339