Bromidobis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) dicyanamidate
Potočňák, Ivan; Pravcová, Zuzana; Rak, Dmytro; Acta Crystallographica Section E 66 (2010) m1325–m1326; doi:10.1107/S1600536810037979

data_2227747
_publ_section_title
;
 Bromidobis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)
 dicyanamidate
;
_journal_coeditor_code           KP2274
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1325
_journal_page_last               m1326
_journal_paper_doi               10.1107/S1600536810037979
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu Br (C12 H8 N2)2] C2 N3'
_chemical_formula_moiety         'C24 H16 Br Cu N4 +, C2 N3 -'
_chemical_formula_sum            'C26 H16 Br Cu N7'
_chemical_formula_weight         569.91
_chemical_name_systematic
;
Bromidobis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)
dicyanamidate
;
_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                 114.030(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.2317(4)
_cell_length_b                   10.8270(3)
_cell_length_c                   14.7408(5)
_cell_measurement_reflns_used    7148
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4975
_cell_measurement_theta_min      3.0175
_cell_volume                     2220.27(13)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur2 CCD'
_diffrn_measurement_method       'Rotation method data acquisition using \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11517
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    2.815
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.328
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.6775
_exptl_crystal_size_mid          0.1675
_exptl_crystal_size_min          0.0869
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.427
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0209
_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^)+(0.0401P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0617
_reflns_number_gt                1799
_reflns_number_total             2182
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kp2274.cif
_cod_data_source_block           I
_cod_original_cell_volume        2220.27(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2227747
_cod_database_fobs_code          2227747