(1,3-Propanediamine-κ^2^<i>N</i>,<i>N</i>')bis(thiocyanato-κ<i>N</i>)copper(II)
Zhong-Lu You; Seik Weng Ng; Acta Crystallographica Section E 63 (2007) m2347–m2347; doi:10.1107/S1600536807039645

data_2215051
_publ_section_title
(1,3-Propanediamine-\k^2^<i>N</i>,<i>N</i>')bis(thiocyanato-\k<i>N</i>)copper(II)
_journal_coeditor_code           CI2424
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2347
_journal_page_last               m2347
_journal_paper_doi               10.1107/S1600536807039645
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (N C S)2 (C3 H10 N2)]'
_chemical_formula_moiety         'C5 H10 Cu N4 S2'
_chemical_formula_sum            'C5 H10 Cu N4 S2'
_chemical_formula_weight         253.83
_chemical_name_systematic
;
(1,3-Propanediamine-\k^2^<i>N</i>,<i>N</i>')bis(thiocyanato-\k<i>N</i>)\
copper(II)
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9505(17)
_cell_length_b                   20.478(6)
_cell_length_c                   8.475(2)
_cell_measurement_reflns_used    4527
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.7
_cell_volume                     1032.7(5)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4393
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.473
_exptl_absorpt_correction_T_max  0.5548
_exptl_absorpt_correction_T_min  0.5049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.361
_refine_ls_abs_structure_details 'Flack (1983), 593 Friedel pairs'
_refine_ls_abs_structure_Flack   0.50(2)
_refine_ls_extinction_coef       0.0100(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1287
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0231
_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^)+(0.0479P)^2^+0.1407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0657
_reflns_number_gt                1264
_reflns_number_total             1287
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2424.cif
_cod_data_source_block           I
_cod_database_code               2215051
_cod_database_fobs_code          2215051