Chloridobis(1,2,3,4-tetrahydro-1,4,6,11-tetraazanaphthacene-κ<i>N</i>^6^)copper(I)
Chen, Xing-Shun; Zhang, Jing-Jing; Duan, Tai-Ke; Chen, Qun; Zhang, Qian-Feng; Acta Crystallographica Section E 68 (2012) m297–; doi:10.1107/S1600536812005582

data_2233880
_publ_section_title
;
 Chloridobis(1,2,3,4-tetrahydro-1,4,6,11-tetraazanaphthacene-\k<i>N</i>^6^)copper(I)
;
_journal_coeditor_code           HY2514
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m297
_journal_paper_doi               10.1107/S1600536812005582
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu Cl (C14 H12 N4)2]'
_chemical_formula_moiety         'C28 H24 Cl Cu N8'
_chemical_formula_sum            'C28 H24 Cl Cu N8'
_chemical_formula_weight         571.54
_chemical_name_systematic
;
Chloridobis(1,2,3,4-tetrahydro-1,4,6,11-tetraazanaphthacene-
\k<i>N</i>^6^)copper(I)
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.492(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.987(4)
_cell_length_b                   11.606(3)
_cell_length_c                   14.487(4)
_cell_measurement_reflns_used    3886
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.42
_cell_volume                     2510.2(11)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX CCD'
_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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7571
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  0.9418
_exptl_absorpt_correction_T_min  0.7579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.339
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0673P)^2^+1.1760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                2476
_reflns_number_total             2839
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2514.cif
_cod_data_source_block           I
_cod_original_cell_volume        2510.0(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2233880
_cod_database_fobs_code          2233880