Aquatris(1<i>H</i>-benzimidazole-κ<i>N</i>^3^)(dichloroacetato-κ<i>O</i>)copper(II) dichloroacetate dihydrate
Li, Yu-Feng; Jian, Fang-Fang; Acta Crystallographica Section E 65 (2009) m1249–; doi:10.1107/S1600536809038392

data_2223287
_publ_section_title
;Aquatris(1<i>H</i>-benzimidazole-\k<i>N</i>^3^)(dichloroacetato-\k<i>O</i>)copper(II)
 dichloroacetate dihydrate
;
_journal_coeditor_code           BR2115
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1249
_journal_paper_doi               10.1107/S1600536809038392
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Cu (C2 H Cl2 O2) (C7 H6 N2)3 (H2 O)] C2 H Cl2 O2 , 2H2 O'
_chemical_formula_moiety
'C23 H21 Cl2 Cu N6 O3 + , C2 H Cl2 O2 - , 2H2 O'
_chemical_formula_sum            'C25 H26 Cl4 Cu N6 O7'
_chemical_formula_weight         727.86
_chemical_name_systematic
;
Aquatris(1<i>H</i>-benzimidazole-\k<i>N</i>^3^)(dichloroacetato-
\k<i>O</i>)copper(II) dichloroacetate dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.945(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6027(16)
_cell_length_b                   8.6957(15)
_cell_length_c                   37.799(6)
_cell_measurement_reflns_used    2360
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.27
_cell_volume                     3148.8(9)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker SMART 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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            19614
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    1.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.590
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7576
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0529P)^2^+1.2061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                5174
_reflns_number_total             7576
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2115.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2223287
_cod_database_fobs_code          2223287