Chlorobis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) dicyanamide
Potočňák, Ivan; Burčák, Milan; Dušek, Michal; Fejfarová, Karla; Acta Crystallographica Section E 62 (2006) m1009–m1011; doi:10.1107/S1600536806012232

data_2208906
_publ_section_title
;
 Chlorobis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)
 dicyanamide
;
_journal_coeditor_code           HK2021
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1009
_journal_page_last               m1011
_journal_paper_doi               10.1107/S1600536806012232
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu Cl (C12 H8 N2)2] (C2 N3)'
_chemical_formula_moiety         'C24 H16 Cl Cu N4 + , C2 N3 -'
_chemical_formula_sum            'C26 H16 Cl Cu N7'
_chemical_formula_weight         525.5
_chemical_name_systematic
;
Chlorobis(1,10-phenanthroline-\k^2^N,N')copper(II) dicyanamide
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 114.481(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9595(8)
_cell_length_b                   10.6537(5)
_cell_length_c                   14.7190(8)
_cell_measurement_reflns_used    18086
_cell_measurement_temperature    120
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      3.18
_cell_volume                     2134.9(2)
_computing_cell_refinement       'Crysalis RED (Oxford Diffraction, 2004)'
_computing_data_collection       'Crysalis CCD (Oxford Diffraction, 2004)'
_computing_data_reduction        'Crysalis RED'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  JANA2000
_computing_structure_refinement  'JANA2000 (Pet\<r\'i\<cek & Du\<sek, 2000)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Oxford Model? CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0174
_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            18086
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    1.181
_exptl_absorpt_correction_T_max  0.8626
_exptl_absorpt_correction_T_min  0.7454
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Crysalis RED; Oxford Diffraction, 2004)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.63427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.599
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.25
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    32
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.0072
_refine_ls_shift/su_mean         0.0007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(I)+0.0016I^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                1844
_reflns_number_total             2179
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            hk2021.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2208906
_cod_database_fobs_code          2208906