Di-μ-chlorido-bis[(2'-carboxybiphenyl-2-carboxylato-κ<i>O</i>)(2,2':6',2''-terpyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')cadmium(II)] hemihydrate
Zhang, Wu; Li, Wen-Juan; Acta Crystallographica Section E 65 (2009) m1409–m1410; doi:10.1107/S1600536809042044

data_2223949
_publ_section_title
;Di-\m-chlorido-bis[(2'-carboxybiphenyl-2-carboxylato-\k<i>O</i>)(2,2':6',2''-terpyridine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')cadmium(II)]
 hemihydrate
;
_journal_coeditor_code           NK2006
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1409
_journal_page_last               m1410
_journal_paper_doi               10.1107/S1600536809042044
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd2 (C14 H9 O4)2 Cl2 (C15 H11 N3)2], 0.5H2 O'
_chemical_formula_moiety         'C58 H40 Cd2 Cl2 N6 O8, 0.5(H2 O)'
_chemical_formula_sum            'C58 H41 Cd2 Cl2 N6 O8.5'
_chemical_formula_weight         1253.67
_chemical_name_systematic
;
Di-\m-chlorido-bis[(2'-carboxy-1,1'-biphenyl-2-carboxylato-
\k<i>O</i>)(2,2':6',2''-terpyridine-
\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')cadmium(II)] hemihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.233(4)
_cell_angle_beta                 96.927(4)
_cell_angle_gamma                108.132(3)
_cell_formula_units_Z            1
_cell_length_a                   9.5673(18)
_cell_length_b                   11.575(2)
_cell_length_c                   12.565(2)
_cell_measurement_reflns_used    4272
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.8325
_cell_measurement_theta_min      2.9785
_cell_volume                     1296.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg & Putz, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7084
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_T_max  0.7976
_exptl_absorpt_correction_T_min  0.7696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             629
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.332
_refine_diff_density_min         -0.983
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0854P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1235
_reflns_number_gt                3969
_reflns_number_total             4529
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nk2006.cif
_cod_data_source_block           I
_cod_original_cell_volume        1297.0(4)
_cod_original_formula_sum        'C58 H41 Cd2 Cl2 N6 O8.50'
_cod_database_code               2223949
_cod_database_fobs_code          2223949