6,7-Dihydro-5<i>H</i>-1,4-diazepino[1,2,3,4-<i>lmn</i>][1,10]phenanthroline-4,8-diium tris(thiocyanato-κ<i>N</i>)cuprate(I)
Xu, Na; Niu, Yun-Yin; Ng, Seik Weng; Acta Crystallographica Section E 66 (2010) m1280–; doi:10.1107/S1600536810036779

data_2228193
_publ_section_title
;
 6,7-Dihydro-5<i>H</i>-1,4-diazepino[1,2,3,4-<i>lmn</i>][1,10]phenanthroline-4,8-diium
 tris(thiocyanato-\k<i>N</i>)cuprate(I)
;
_journal_coeditor_code           ZS2065
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1280
_journal_paper_doi               10.1107/S1600536810036779
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C15 H14 N2) [Cu (N C S)3]'
_chemical_formula_moiety         'C15 H14 N2 2+, C3 Cu N3 S3 2-'
_chemical_formula_sum            'C18 H14 Cu N5 S3'
_chemical_formula_weight         460.06
_chemical_name_systematic
;
6,7-Dihydro-5<i>H</i>-1,4-diazepino[1,2,3,4-<i>lmn</i>][1,10]phenanthroline-
4,8-diium tris(thiocyanato-\k<i>N</i>)cuprate(I)
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.803(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.2687(4)
_cell_length_b                   6.5825(2)
_cell_length_c                   17.2702(4)
_cell_measurement_reflns_used    2549
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      2.5
_cell_volume                     1869.12(9)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15488
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.517
_exptl_absorpt_correction_T_max  0.9703
_exptl_absorpt_correction_T_min  0.7029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.365
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0347P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                3657
_reflns_number_total             4303
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2065.cif
_cod_data_source_block           I
_cod_original_cell_volume        1869.12(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2228193
_cod_database_fobs_code          2228193