<i>rac</i>-Dichlorido[3-ethoxy-3-(1-ethyl-1<i>H</i>-benzimidazol-2-yl)-2,3-dihydro-1<i>H</i>-pyrrolo[1,2-<i>a</i>]benzimidazole]copper(II)
Stibrany, Robert T.; Potenza, Joseph A.; Acta Crystallographica Section E 69 (2013) m92–m93; doi:10.1107/S1600536812051641

data_2237409
_publ_section_title
;
 <i>rac</i>-Dichlorido[3-ethoxy-3-(1-ethyl-1<i>H</i>-benzimidazol-2-yl)-2,3-dihydro-1<i>H</i>-pyrrolo[1,2-<i>a</i>]benzimidazole]copper(II)
;
_journal_coeditor_code           TK5184
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m92
_journal_page_last               m93
_journal_paper_doi               10.1107/S1600536812051641
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu Cl2 (C21 H22 N4 O)]'
_chemical_formula_moiety         'C21 H22 Cl2 Cu N4 O'
_chemical_formula_sum            'C21 H22 Cl2 Cu N4 O'
_chemical_formula_weight         480.87
_chemical_name_systematic
;
<i>rac</i>-Dichlorido[3-ethoxy-3-(1-ethyl-1<i>H</i>-benzimidazol-2-yl)-2,3-
dihydro-1<i>H</i>-pyrrolo[1,2-<i>a</i>]benzimidazole]copper(II)
;
_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                106.973(4)
_cell_angle_beta                 92.373(4)
_cell_angle_gamma                113.778(4)
_cell_formula_units_Z            2
_cell_length_a                   8.9409(17)
_cell_length_b                   9.5209(18)
_cell_length_c                   14.323(3)
_cell_measurement_reflns_used    897
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      50.748
_cell_measurement_theta_min      4.967
_cell_volume                     1049.4(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Bruker SMART CCD area-detector diffractometer'
_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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10062
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         2.43
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.316
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000; Blessing, 1995)'
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cleaved plate'
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4126
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0832P)^2^+0.2500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1241
_reflns_number_gt                3380
_reflns_number_total             4126
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5184.cif
_cod_data_source_block           I
_cod_original_cell_volume        1049.3(3)
_cod_database_code               2237409
_cod_database_fobs_code          2237409