Dichlorido(3,5,5'-trimethyl-1,3'-bi-1<i>H</i>-pyrazole-κ^2^<i>N</i>^2^,<i>N</i>^2'^)copper(II)
El Ghayati, Lhoussaine; El Ammari, Lahcen; Labd Taha, Mohamed; Tjiou, El Mostafa; Acta Crystallographica Section E 67 (2011) m323–m324; doi:10.1107/S1600536811004375

data_2229371
_publ_section_title
;
 Dichlorido(3,5,5'-trimethyl-1,3'-bi-1<i>H</i>-pyrazole-\k^2^<i>N</i>^2^,<i>N</i>^2'^)copper(II)
;
_journal_coeditor_code           FJ2386
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m323
_journal_page_last               m324
_journal_paper_doi               10.1107/S1600536811004375
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu Cl2 (C9 H12 N4)]'
_chemical_formula_moiety         'C9 H12 Cl2 Cu N4'
_chemical_formula_sum            'C9 H12 Cl2 Cu N4'
_chemical_formula_weight         310.67
_chemical_name_systematic
;
Dichlorido(3,5,5'-trimethyl-1,3'-bi-1<i>H</i>-pyrazole-
\k^2^<i>N</i>^2^,<i>N</i>^2'^)copper(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.379(2)
_cell_angle_beta                 62.8760(10)
_cell_angle_gamma                78.065(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5475(2)
_cell_length_b                   9.3475(3)
_cell_length_c                   9.3512(3)
_cell_measurement_reflns_used    5535
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      35.5
_cell_measurement_theta_min      2.85
_cell_volume                     608.99(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia,1997) and PLATON (Spek, 2009)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker X8 APEXII area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19588
_diffrn_reflns_theta_full        35.50
_diffrn_reflns_theta_max         35.50
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    2.209
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            'clear green'
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             314
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.530
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         5535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0530P)^2^+0.1288P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                4468
_reflns_number_total             5535
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2386.cif
_cod_data_source_block           I
_cod_database_code               2229371
_cod_database_fobs_code          2229371