Di-μ-chlorido-bis[chlorido(dimethylformamide-κ<i>N</i>)(3,5-diphenyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)copper(II)]
Naugle, Mercedes S.; Keller, Brittany T.; Zeller, Matthias; Zaleski, Curtis M.; IUCrData 3 (2018) x181186–; doi:10.1107/S2414314618011860

data_1552859
_publ_section_title
;
 Di-\m-chlorido-bis[chlorido(dimethylformamide-\k<i>N</i>)(3,5-diphenyl-1<i>H</i>-pyrazole-\k<i>N</i>^2^)copper(II)]
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_journal_coeditor_code           LH4039
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x181186
_journal_paper_doi               10.1107/S2414314618011860
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          '[Cu2 Cl4 (C3 H7 N O)2 (C15 H12 N2)2]'
_chemical_formula_moiety         'C36 H38 Cl4 Cu2 N6 O2'
_chemical_formula_sum            'C36 H38 Cl4 Cu2 N6 O2'
_chemical_formula_weight         855.60
_chemical_name_systematic
Di-\m-chlorido-bis[chlorido(dimethylformamide-\k<i>N</i>)(3,5-diphenyl-1<i>H</i>-pyrazole-\k<i>N</i>^2^)copper(II)]
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 107.633(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.0040(10)
_cell_length_b                   9.7942(4)
_cell_length_c                   17.4116(8)
_cell_measurement_reflns_used    12667
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.761
_cell_measurement_theta_min      1.831
_cell_volume                     1950.9(2)
_computing_cell_refinement
;
HKL3000 (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 1998)
;
_computing_data_reduction
;
HKL3000 (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015) and <i>shelXle</i> (H\"ubschle <i>et
al.</i>,  2011)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12667
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.761
_diffrn_reflns_theta_min         1.831
_exptl_absorpt_coefficient_mu    1.404
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SCALEPACK; Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       plate
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.446
_refine_ls_extinction_coef       0.0119(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4445
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+1.0669P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                3976
_reflns_number_total             4445
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh4039sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1552859
_shelx_estimated_absorpt_t_min   0.670
_shelx_estimated_absorpt_t_max   0.748
_shelx_hkl_checksum              67925
_shelx_res_checksum              12922
_cod_database_fobs_code 1552859