Crystal structure of aqua(1,10-phenanthroline)bis(2-thiophenecarboxylato) copper(II), Cu(H~2~O)(C~12~H~8~N~2~)(C~4~H~3~SCOO)~2~
D.-M. Feng; H.-Y. He; H.-X. Jin; L.-G. Zhu; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 429–430; doi:

data_8101814
_publ_section_title
;
Crystal structure of aqua(1,10-phenanthroline)bis(2-thiophenecarboxylato)
copper(II), Cu(H~2~O)(C~12~H~8~N~2~)(C~4~H~3~SCOO)~2~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              429
_journal_page_last               430
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         'C22 H16 Cu N2 O5 S2'
_chemical_formula_sum            'C22 H16 Cu N2 O5 S2'
_chemical_formula_weight         516.03
_chemical_name_systematic
;
aqua(1,10-phenanthroline)bis(2-thiophenecarboxylato)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                 91.041(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4228(4)
_cell_length_b                   19.7169(7)
_cell_length_c                   12.4746(5)
_cell_measurement_reflns_used    1429
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      44.294
_cell_measurement_theta_min      5.267
_cell_volume                     2071.33(15)
_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      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       phi/omega
_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  0.0973
_diffrn_reflns_av_sigmaI/netI    0.1020
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10400
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.296
_exptl_absorpt_correction_T_max  0.9585
_exptl_absorpt_correction_T_min  0.5545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         3639
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean_lt      0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1301P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1809
_refine_ls_wR_factor_ref         0.1985
_reflns_number_gt                2331
_reflns_number_total             3639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1577.cff
_cod_data_source_block           cd2572
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_database_code               8101814