<i>trans</i>-Bis[2-(aminomethyl)-1<i>H</i>-benzimidazole-κ^2^<i>N</i>^2^,<i>N</i>^3^]aquacopper(II) dichloride dihydrate
Tlahuext, Hugo; Tlahuextl, Margarita; López-Gómez, Sandra; Tapia-Benavides, Antonio R.; Acta Crystallographica Section E 63 (2007) m1263–m1265; doi:10.1107/S1600536807002772

data_2213293
_publ_section_title
;<i>trans</i>-Bis[2-(aminomethyl)-1<i>H</i>-benzimidazole-\k^2^<i>N</i>^2^,<i>N</i>^3^]aquacopper(II)
 dichloride dihydrate
;
_journal_coeditor_code           FB2030
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1263
_journal_page_last               m1265
_journal_paper_doi               10.1107/S1600536807002772
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C8 H9 N3)2 (H2 O)] Cl2 , 2H2 O'
_chemical_formula_moiety         'C16 H20 Cu N6 O 2+ , 2Cl - , 2H2 O'
_chemical_formula_sum            'C16 H24 Cl2 Cu N6 O3'
_chemical_formula_weight         482.85
_chemical_name_systematic
;
<i>trans</i>-N,N'-bis[2-(aminomethyl-\kN)benzimidazole-\kN^3^)]
aquacopper(II) dichloride dihydrate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.03(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.765(4)
_cell_length_b                   6.7233(13)
_cell_length_c                   19.074(4)
_cell_measurement_reflns_used    150
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.34
_cell_volume                     2080.7(9)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL-NT
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  SHELXTL-NT
_computing_structure_solution    'SHELXTL-NT (Bruker, 2000)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX CCD 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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5024
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.336
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.346
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     144
_refine_ls_number_reflns         1929
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0403
_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^)+(0.035P)^2^+2.9635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                1384
_reflns_number_total             1929
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fb2030.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2213293
_cod_database_fobs_code          2213293