Bis(2,2-bipyridine-κ^2^<i>N</i>,<i>N</i>')(hippurato-κ^2^<i>O</i>,<i>O</i>')cadmium(II) perchlorate dihydrate
Gui-Quan Guo; Xian-Wen Wang; Fu-Ping Chen; Ying Chen; Jing-Zhong Chen; Acta Crystallographica Section E 62 (2006) m2796–m2798; doi:10.1107/S160053680603978X

data_2210960
_publ_section_title
;Bis(2,2-bipyridine-\k^2^<i>N</i>,<i>N</i>')(hippurato-\k^2^<i>O</i>,<i>O</i>')cadmium(II)
 perchlorate dihydrate
;
_journal_coeditor_code           DN2066
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2796
_journal_page_last               m2798
_journal_paper_doi               10.1107/S160053680603978X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd (C9 H7 N O3) (C10 H8 N2)2] Cl O4, 2H2 O'
_chemical_formula_moiety         'C29 H24 Cd N5 O3 +, Cl O4 -, 2(H2 O)'
_chemical_formula_sum            'C29 H28 Cd Cl N5 O9'
_chemical_formula_weight         738.41
_chemical_name_systematic
;
Bis(2,2-bipyridine-\k^2^N,N')(hippurato-\k^2^O,O')cadmium(II) perchlorate
dihydrate
;
_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                 104.1950(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6583(11)
_cell_length_b                   10.3664(7)
_cell_length_c                   19.7208(14)
_cell_measurement_reflns_used    3100
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      0.90
_cell_volume                     3103.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996),
ORTEP-3 for Windows (Farrugia, 1997) and
CAMERON (Watkin <i>et al.</i>,  1993)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.34
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
Bruker SMART APEX-II CCD
;
_diffrn_measurement_method       \w
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27354
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.447
_exptl_crystal_size_mid          0.352
_exptl_crystal_size_min          0.247
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         7690
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0362P)^2^+0.9106P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0786
_reflns_number_gt                6071
_reflns_number_total             7690
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2066.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210960
_cod_database_fobs_code          2210960