<i>trans</i>-Dichloridotetrakis(3,5-dimethylpyridine)copper(II)
Martone, Daniel P.; Maverick, Andrew W.; Fronczek, Frank R.; Acta Crystallographica Section C 63 (2007) m238–m239; doi:10.1107/S0108270107018471

data_2015992
_publ_section_title
;
 <i>trans</i>-Dichloridotetrakis(3,5-dimethylpyridine)copper(II)
;
_journal_coeditor_code           GZ3084
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m238
_journal_page_last               m239
_journal_paper_doi               10.1107/S0108270107018471
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu Cl2 (C7 H9 N)4]'
_chemical_formula_moiety         'C28 H36 Cl2 Cu N4'
_chemical_formula_sum            'C28 H36 Cl2 Cu N4'
_chemical_formula_weight         563.05
_chemical_name_systematic
;
<i>trans</i>-Dichloridotetrakis(3,5-dimethylpyridine)copper(II)
;
_space_group_IT_number           126
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2bc'
_symmetry_space_group_name_H-M   'P 4/n n c :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.3324(15)
_cell_length_b                   11.3324(15)
_cell_length_c                   10.894(2)
_cell_measurement_reflns_used    3012
_cell_measurement_temperature    110
_cell_measurement_theta_max      35.0
_cell_measurement_theta_min      2.5
_cell_volume                     1399.0(4)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        'DENZO (Otwinowski & Minor 1997) and SCALEPACK'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device
'Nonius KappaCCD diffractometer with an Oxford Cryosystems Cryostream cooler'
_diffrn_measurement_method       '\w scans with \k offsets'
_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  0.035
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13834
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         35.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             590
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.65
_refine_ls_extinction_coef       0.0064(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         1547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_gt           0.030
_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^)+(0.034P)^2^+0.5672P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.075
_refine_ls_wR_factor_ref         0.081
_reflns_number_gt                1195
_reflns_number_total             1547
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz3084.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 4/n n c'
_cod_database_code               2015992
_cod_database_fobs_code          2015992