Bis{μ-2-[3-carboxylatomethyl-4-(phenylsulfanyl)phenyl]propanoato-κ^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>'''}bis[(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')cadmium]
Li, Long; Ding, Yu-Qiu; Diao, Kai-Sheng; Acta Crystallographica Section E 68 (2012) m511–; doi:10.1107/S1600536812013049

data_2234340
_publ_section_title
;
 Bis{\m-2-[3-carboxylatomethyl-4-(phenylsulfanyl)phenyl]propanoato-\k^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>'''}bis[(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')cadmium]
;
_journal_coeditor_code           MW2060
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m511
_journal_paper_doi               10.1107/S1600536812013049
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd2 (C17 H14 O4 S)2 (C10 H8 N2)2]'
_chemical_formula_moiety         'C54 H44 Cd2 N4 O8 S2'
_chemical_formula_sum            'C54 H44 Cd2 N4 O8 S2'
_chemical_formula_weight         1165.85
_chemical_name_systematic
;
Bis{\m-2-[3-carboxylatomethyl-4-(phenylsulfanyl)phenyl]propanoato-
\k^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>'''}bis[(2,2'-bipyridine-
\k^2^<i>N</i>,<i>N</i>')cadmium]
;
_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                 92.540(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.567(3)
_cell_length_b                   11.572(3)
_cell_length_c                   15.595(4)
_cell_measurement_reflns_used    6794
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      2.31
_cell_volume                     2446.0(10)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2009)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2009)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2009)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker SMART BREEZE CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14971
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_T_max  0.7372
_exptl_absorpt_correction_T_min  0.7178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.672
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5706
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0222P)^2^+1.2239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                4170
_reflns_number_total             5706
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            mw2060.cif
_cod_data_source_block           I
_cod_original_cell_volume        2446.2(10)
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234340
_cod_database_fobs_code          2234340