Complexation du 2-[(5-méthylpyrazolyl)méthyle]benzimidazole par les chlorures de cuivre et de cadmium
Sbai, F.; Regragui, R.; Essassi, E., M.; Kenz, A.; Pierrot, M.; Acta Crystallographica Section C 59 (2003) m334–m336; doi:10.1107/S0108270103013945

data_2013418
_publ_section_title
;
 Complexation du 2-[(5-m\'ethylpyrazolyl)m\'ethyle]benzimidazole par
 les chlorures de cuivre et de cadmium
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m334
_journal_page_last               m336
_journal_paper_doi               10.1107/S0108270103013945
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Cd2 Cl4 (C12 H12 N4)2]'
_chemical_formula_moiety         'C24 H24 Cd2 Cl4 N8'
_chemical_formula_sum            'C24 H24 Cd2 Cl4 N8'
_chemical_formula_weight         791.13
_chemical_name_systematic
;
?
;
_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
_cell_angle_alpha                92.8610(10)
_cell_angle_beta                 112.0140(10)
_cell_angle_gamma                105.4930(10)
_cell_formula_units_Z            1
_cell_length_a                   7.8306(2)
_cell_length_b                   9.7979(3)
_cell_length_c                   10.1976(4)
_cell_measurement_reflns_used    10163
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.
_cell_measurement_theta_min      2
_cell_volume                     689.07(4)
_computing_data_collection       'KappaCCD (Nonius, 1998) '
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\f scan'
_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  0.027
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10163
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.962
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.473
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0215
_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^)+(0.0041P)^2^+0.8027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0511
_reflns_number_gt                2474
_reflns_number_total             2614
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            dn1026.cif
_cod_data_source_block           II
_cod_database_code               2013418
_cod_database_fobs_code          2013418