(Nitrato-κ^2^<i>O</i>,<i>O</i>')bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) tricyanomethanide
Lacková, Katarína; Potočňák, Ivan; Acta Crystallographica Section E 68 (2012) m1553–m1554; doi:10.1107/S1600536812047757

data_2236877
_publ_section_title
;
 (Nitrato-\k^2^<i>O</i>,<i>O</i>')bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)
 tricyanomethanide
;
_journal_coeditor_code           GK2531
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1553
_journal_page_last               m1554
_journal_paper_doi               10.1107/S1600536812047757
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (N O3) (C12 H8 N2)2] (C4 N3)'
_chemical_formula_moiety         'C24 H16 Cu N5 O3 +, C4 N3 -'
_chemical_formula_sum            'C28 H16 Cu N8 O3'
_chemical_formula_weight         576.03
_chemical_name_systematic
;
(Nitrato-\k^2^<i>O</i>,<i>O</i>')bis(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')copper(II) tricyanomethanide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 103.997(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3011(4)
_cell_length_b                   10.1155(3)
_cell_length_c                   19.5597(6)
_cell_measurement_reflns_used    4424
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      29.35
_cell_measurement_theta_min      2.91
_cell_volume                     2553.56(14)
_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      183(2)
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur Sapphire2
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10675
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.92
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis RED (Oxford Diffraction, 2007), based on expressions derived
from
Clark & Reid (1995)]
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.426
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0384P)^2^+1.6904P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                4034
_reflns_number_total             5283
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2531.cif
_cod_data_source_block           I
_cod_original_cell_volume        2553.56(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236877
_cod_database_fobs_code          2236877