Bis[bis(1<i>H</i>-benzimidazol-2-ylmethyl)amine]copper(II) dichloride methanol disolvate dihydrate
Xia, Xian-you; Zhang, Yong; Qu, Yuan; Chen, Xue-mei; Liu, Ting; Acta Crystallographica Section E 64 (2008) m190–m190; doi:10.1107/S1600536807065816

data_2217054
_publ_section_title
;
 Bis[bis(1<i>H</i>-benzimidazol-2-ylmethyl)amine]copper(II) dichloride
 methanol disolvate dihydrate
;
_journal_coeditor_code           GG2050
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m190
_journal_page_last               m190
_journal_paper_doi               10.1107/S1600536807065816
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C16 H14 N5)2] Cl2, 2C H4 O, 2H2 O'
_chemical_formula_moiety         'C32 H30 Cu N10 2+, 2(Cl -), 2(H2 O)'
_chemical_formula_sum            'C32 H34 Cl2 Cu N10 O2'
_chemical_formula_weight         725.13
_chemical_name_systematic
;
Bis[bis(1<i>H</i>-benzimidazol-2-ylmethyl)amine]copper(II)
dichloride methanol disolvate dihydrate
;
_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                82.095(5)
_cell_angle_beta                 88.441(5)
_cell_angle_gamma                87.073(5)
_cell_formula_units_Z            1
_cell_length_a                   9.653(3)
_cell_length_b                   9.921(3)
_cell_length_c                   10.316(3)
_cell_measurement_reflns_used    3239
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      1.56
_cell_volume                     977.1(5)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD 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  0.0988
_diffrn_reflns_av_sigmaI/netI    0.0890
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9121
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             375
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.596
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3799
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0459P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1233
_reflns_number_gt                2937
_reflns_number_total             3799
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2050.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2217054
_cod_database_fobs_code          2217054