Bis(4,7-dichloro-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')bis(dicyanamido-κ<i>N</i>)copper(II)
Potočňák, Ivan; Pravcová, Zuzana; Trávníček, Zdeněk; Acta Crystallographica Section E 66 (2010) m719–m720; doi:10.1107/S1600536810019847

data_2226173
_publ_section_title
;
 Bis(4,7-dichloro-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')bis(dicyanamido-\k<i>N</i>)copper(II)
;
_journal_coeditor_code           HY2310
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m719
_journal_page_last               m720
_journal_paper_doi               10.1107/S1600536810019847
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C2 N3)2 (C12 H6 Cl2 N2)2]'
_chemical_formula_moiety         'C28 H12 Cl4 Cu N10'
_chemical_formula_sum            'C28 H12 Cl4 Cu N10'
_chemical_formula_weight         693.82
_chemical_name_systematic
;
Bis(4,7-dichloro-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')bis(dicyanamido-
\k<i>N</i>)copper(II)
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.316(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5484(2)
_cell_length_b                   16.6471(3)
_cell_length_c                   17.4906(3)
_cell_measurement_reflns_used    18055
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      31.95
_cell_measurement_theta_min      2.61
_cell_volume                     2757.55(9)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 8.3611
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction CCD'
_diffrn_measurement_method
'Rotation method data acquisition using \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance Mo X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24411
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  0.7923
_exptl_absorpt_correction_T_min  0.7108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0308
_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^)+(0.0472P)^2^+1.3402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                4583
_reflns_number_total             5408
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2310.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2226173
_cod_database_fobs_code          2226173