Di-μ-azido-κ^4^<i>N</i>^1^:<i>N</i>^1'^-bis({1-[(<i>E</i>)-phenyl(pyridin-2-yl-κ<i>N</i>)methylidene]thiosemicarbazidato-κ^2^<i>N</i>^1^,<i>S</i>}copper(II))
Kunnath, Roji J.; Prathapachandra Kurup, M. R.; Ng, Seik Weng; Acta Crystallographica Section E 68 (2012) m1195–; doi:10.1107/S1600536812035751

data_2236726
_publ_section_title
;
 Di-\m-azido-\k^4^<i>N</i>^1^:<i>N</i>^1'^-bis({1-[(<i>E</i>)-phenyl(pyridin-2-yl-\k<i>N</i>)methylidene]thiosemicarbazidato-\k^2^<i>N</i>^1^,<i>S</i>}copper(II))
;
_journal_coeditor_code           XU5611
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1195
_journal_paper_doi               10.1107/S1600536812035751
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu2 (C13 H11 N4 S)2 (N3)2]'
_chemical_formula_moiety         'C26 H22 Cu2 N14 S2'
_chemical_formula_sum            'C26 H22 Cu2 N14 S2'
_chemical_formula_weight         721.78
_chemical_name_systematic
;
Di-\m-azido-\k^4^<i>N</i>^1^:<i>N</i>^1'^-bis({1-[(<i>E</i>)-phenyl(pyridin-
2-yl-\k<i>N</i>)methylidene]thiosemicarbazidato-
\k^2^<i>N</i>^1^,<i>S</i>}copper(II))
;
_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                 96.653(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.2462(12)
_cell_length_b                   7.2344(10)
_cell_length_c                   18.519(2)
_cell_measurement_reflns_used    4663
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      3.03
_cell_volume                     1496.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_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      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEXII'
_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  0.0746
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13614
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.605
_exptl_absorpt_correction_T_max  0.6897
_exptl_absorpt_correction_T_min  0.6035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.657
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3747
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0694P)^2^+0.1161P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1337
_reflns_number_gt                2973
_reflns_number_total             3747
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5611.cif
_cod_data_source_block           I
_cod_original_cell_volume        1496.5(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236726
_cod_database_fobs_code          2236726