Chloridotris(3,5-dimethyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)(formato-κ<i>O</i>)copper(II)‒dichloridobis(3,5-dimethyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)copper(II) (2/1)
Davydenko, Yuliya M.; Fritsky, Igor O.; Pavlenko, Vadim O.; Meyer, Franc; Dechert, Sebastian; Acta Crystallographica Section E 67 (2011) m732–m733; doi:10.1107/S1600536811016461

data_2230270
_publ_section_title
;
 Chloridotris(3,5-dimethyl-1<i>H</i>-pyrazole-\k<i>N</i>^2^)(formato-\k<i>O</i>)copper(II)--dichloridobis(3,5-dimethyl-1<i>H</i>-pyrazole-\k<i>N</i>^2^)copper(II)
 (2/1)
;
_journal_coeditor_code           CV5078
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m732
_journal_page_last               m733
_journal_paper_doi               10.1107/S1600536811016461
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Cu (C H O2) Cl (C5 H8 N2)3]2, [Cu Cl2 (C5 H8 N2)2]'
_chemical_formula_moiety         '2(C16 H25 Cl Cu N6 O2), C10 H16 Cl2 Cu N4'
_chemical_formula_sum            'C42 H66 Cl4 Cu3 N16 O4'
_chemical_formula_weight         1191.53
_chemical_name_systematic
;
Chloridotris(3,5-dimethyl-1<i>H</i>-pyrazole-\k<i>N</i>^2^)-
(formato-\k<i>O</i>)copper(II)--
dichloridobis(3,5-dimethyl-1<i>H</i>-pyrazole-\k<i>N</i>^2^)copper(II) (2/1)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.650(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.4457(3)
_cell_length_b                   14.4720(5)
_cell_length_c                   17.0313(5)
_cell_measurement_reflns_used    36108
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.79
_cell_measurement_theta_min      1.86
_cell_volume                     2702.82(14)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDS II'
_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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36108
_diffrn_reflns_theta_full        26.79
_diffrn_reflns_theta_max         26.79
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.422
_exptl_absorpt_correction_T_max  0.7633
_exptl_absorpt_correction_T_min  0.5537
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1234
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.833
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         5749
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0609P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                4611
_reflns_number_total             5749
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5078.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230270
_cod_database_fobs_code          2230270