Hexakis(1<i>H</i>-imidazole-κ<i>N</i>^3^)copper(II) dichloride tetrahydrate
Yang, Yu-Min; Zhu, Tao-Tao; Lu, Peng-Cheng; Liu, Chang-Hong; Acta Crystallographica Section E 63 (2007) m1657–m1658; doi:10.1107/S1600536807022684

data_2213720
_publ_section_title
;
 Hexakis(1<i>H</i>-imidazole-\k<i>N</i>^3^)copper(II) dichloride
 tetrahydrate
;
_journal_coeditor_code           CF2104
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1657
_journal_page_last               m1658
_journal_paper_doi               10.1107/S1600536807022684
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C3 H4 N2)6] Cl2, 4H2 O'
_chemical_formula_moiety         'C18 H24 Cu N12 2+, 2(Cl -), 4 H2 O'
_chemical_formula_sum            'C18 H32 Cl2 Cu N12 O4'
_chemical_formula_weight         615.00
_chemical_name_systematic
;
Hexakis(1H-imidazole-\kN^3^)copper(II) dichloride tetrahydrate
;
_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                75.156(5)
_cell_angle_beta                 83.105(6)
_cell_angle_gamma                61.848(5)
_cell_formula_units_Z            1
_cell_length_a                   8.783(4)
_cell_length_b                   9.064(4)
_cell_length_c                   10.576(5)
_cell_measurement_reflns_used    718
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      3.41
_cell_volume                     717.6(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3756
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_correction_T_max  0.8185
_exptl_absorpt_correction_T_min  0.6804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             319
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.869
_refine_ls_extinction_coef       0.049(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2498
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0908P)^2^+0.8952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1504
_reflns_number_gt                2190
_reflns_number_total             2498
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cf2104.cif
_cod_data_source_block           I
_cod_original_cell_volume        717.6(5)
_cod_database_code               2213720
_cod_database_fobs_code          2213720