Crystal structure of catena-poly[(1,4-diazabicyclo[2.2.2]-octane)tetrakis (2-thiopheneacetato)dicopper(II)], Cu~2~(C~6~H~12~N~2~)(C~6~H~5~O~2~S)~4~
Zhou, Y.-L.; He, H.-Y.; Zhu, L.-G.; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 381–382; doi:

data_8101797
_publ_section_title
;
Crystal structure of catena-poly[(1,4-diazabicyclo[2.2.2]-octane)tetrakis
(2-thiopheneacetato)dicopper(II)], Cu~2~(C~6~H~12~N~2~)(C~6~H~5~O~2~S)~4~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              381
_journal_page_last               382
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         'C30 H32 Cu2 N2 O8 S4'
_chemical_formula_sum            'C30 H32 Cu2 N2 O8 S4'
_chemical_formula_weight         803.90
_chemical_name_systematic
;
 hemi(1,4-diazabicyclo[2.2.2]octane)bis(2-thiopheneacetato)copper(II)
;
_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                 98.136(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.7712(9)
_cell_length_b                   10.7343(11)
_cell_length_c                   15.4568(15)
_cell_measurement_reflns_used    3699
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.32
_cell_volume                     1604.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       omega/phi
_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  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7941
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.639
_exptl_absorpt_correction_T_max  0.8276
_exptl_absorpt_correction_T_min  0.7247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.160
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2816
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0609
_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^)+(0.1207P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1782
_refine_ls_wR_factor_ref         0.1905
_reflns_number_gt                2122
_reflns_number_total             2816
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1554.cff
_cod_data_source_block           cd24170
_cod_original_sg_symbol_H-M      P12(1)/n1
_cod_database_code               8101797