Tris(1,10-phenanthroline)copper(II) tricyanomethanide
Potočňák, Ivan; Pohlová, Martina; Wagner, Christoph; Jäger, Lothar; Acta Crystallographica Section E 58 (2002) m595–m596; doi:10.1107/S1600536802017610

data_2201304
_publ_section_title
;
 Tris(1,10-phenanthroline)copper(II) tricyanomethanide
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m595
_journal_page_last               m596
_journal_paper_doi               10.1107/S1600536802017610
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cu (C12 H8 N2)3] (C4 N3)2'
_chemical_formula_moiety         'C36 H24 N6 Cu 2+, 2(C4 N3) -'
_chemical_formula_sum            'C44 H24 Cu N12'
_chemical_formula_weight         784.29
_chemical_name_systematic
;
Tris(2,2'-bipyridine)copper(II) tricyanomethanide
;
_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                 91.084(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3854(12)
_cell_length_b                   31.179(5)
_cell_length_c                   12.7972(18)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    220.0(10)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.65
_cell_volume                     3744.1(9)
_computing_cell_refinement       'CELL in IPDS'
_computing_data_collection       'EXPOSE in IPDS (Stoe & Cie, 1999)'
_computing_data_reduction        'INTEGRATE in IPDS'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220.0(10)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method
;
D = 70mm, \F 0-199.5\%, \D\F 1.5\%, 7 min/rec
;
_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  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19431
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.9491
_exptl_absorpt_correction_T_min  0.8852
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(FACE in IPDS; Stoe & Cie, 1999)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.621
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.821
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.821
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0439
_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^)+(0.113P)^2^+2.769P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1524
_reflns_number_gt                4834
_reflns_number_total             6872
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6193.cif
_cod_data_source_block           I
_cod_original_cell_volume        3744.2(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2201304
_cod_database_fobs_code          2201304