Dichlorido[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)methane]copper(II)
Malinowska, Katarzyna; Modranka, Roman; Acta Crystallographica Section E 63 (2007) m2782–m2782; doi:10.1107/S1600536807048878

data_2215767
_publ_section_title
;
 Dichlorido[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)methane]copper(II)
;
_journal_coeditor_code           BH2127
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2782
_journal_page_last               m2782
_journal_paper_doi               10.1107/S1600536807048878
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu Cl2 (C11 H16 N4)]'
_chemical_formula_moiety         'C11 H16 Cl2 Cu N4'
_chemical_formula_sum            'C11 H16 Cl2 Cu N4'
_chemical_formula_weight         338.72
_chemical_melting_point          471
_chemical_name_systematic
;
Dichlorido[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)methane]copper(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.8120(7)
_cell_length_b                   16.7384(9)
_cell_length_c                   12.4943(6)
_cell_measurement_reflns_used    2790
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.2
_cell_measurement_theta_min      0.97
_cell_volume                     2839.1(3)
_computing_cell_refinement       '<i>IPDS2</i> (Stoe & Cie, 2000)'
_computing_data_collection       '<i>IPDS2</i> (Stoe & Cie, 2000)'
_computing_data_reduction        '<i>IPDS2</i> (Stoe & Cie, 2000)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PARST97 (Nardelli, 1996)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 150
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Stoe IPDSII'
_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  0.4309
_diffrn_reflns_av_sigmaI/netI    0.1040
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            39701
_diffrn_reflns_theta_full        26.27
_diffrn_reflns_theta_max         26.27
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    1.902
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0301
_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^)+(0.0335P)^2^+8.2559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                2619
_reflns_number_total             2790
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2127.cif
_cod_data_source_block           I
_cod_original_cell_volume        2839.0(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2215767
_cod_database_fobs_code          2215767