<i>catena</i>-Poly[[(2,2'-diamino-4,4'-bithiazole){μ~3~-<i>cis</i>-<i>N</i>-(2-carboxylatophenyl)-<i>N</i>'-[3-(dimethylamino)propyl]oxamidato(3{-})}dicopper(II)] nitrate 0.6-hydrate]
Nie, Jin-Ju; Li, Yan-Tuan; Wu, Zhi-Yong; Li, Xiao-Wen; Yan, Cui-Wei; Acta Crystallographica Section C 66 (2010) m323–m326; doi:10.1107/S0108270110034396

data_2017786
_publ_section_title
;
 <i>catena</i>-Poly[[(2,2'-diamino-4,4'-bithiazole){\m~3~-<i>cis</i>-<i>N</i>-(2-carboxylatophenyl)-<i>N</i>'-[3-(dimethylamino)propyl]oxamidato(3{-})}dicopper(II)]
 nitrate 0.6-hydrate]
;
_journal_coeditor_code           BG3129
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m323
_journal_page_last               m326
_journal_paper_doi               10.1107/S0108270110034396
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Cu2 (C14 H16 N3 O4) (C6 H6 N4 S2)] N O3 , 0.6H2 O'
_chemical_formula_moiety         'C20 H22 Cu2 N7 O4 S2 + , N O3 - , 0.6(H2 O)'
_chemical_formula_sum            'C20 H23.2 Cu2 N8 O7.6 S2'
_chemical_formula_weight         688.51
_chemical_name_systematic
;
<i>catena</i>-Poly[[(2,2'-diamino-4,4'-bithiazole){\m~3~-<i>cis</i>-<i>N</i>-
(2-carboxylatophenyl)-<i>N</i>'-[3-
(dimethylamino)propyl]oxamidato(3-)}dicopper(II)] nitrate 0.6-hydrate]
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 107.103(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6991(3)
_cell_length_b                   14.0263(3)
_cell_length_c                   15.0300(3)
_cell_measurement_reflns_used    5918
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.8
_cell_volume                     2558.77(10)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11743
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         2.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.887
_exptl_absorpt_correction_T_max  0.8952
_exptl_absorpt_correction_T_min  0.5045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.309
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5918
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0520P)^2^+0.2090P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                4589
_reflns_number_total             5918
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg3129.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C20 H23.20 Cu2 N8 O7.60 S2'
_cod_database_code               2017786
_cod_database_fobs_code          2017786