Tris(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')cadmium(II) bis(perchlorate) hemihydrate
Zhang, Weiguang; Jiang, Zhengjing; Lu, Lude; Acta Crystallographica Section E 65 (2009) m7–; doi:10.1107/S1600536808036593

data_2220516
_publ_section_title
;
 Tris(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')cadmium(II)
 bis(perchlorate) hemihydrate
;
_journal_coeditor_code           HG2440
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m7
_journal_paper_doi               10.1107/S1600536808036593
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd (C10 H8 N2)3] (Cl O4)2, 0.5H2 O'
_chemical_formula_moiety         'C30 H24 Cd N6 2+, 2(Cl O4 -), 0.5(H2 O)'
_chemical_formula_sum            'C30 H25 Cd Cl2 N6 O8.5'
_chemical_formula_weight         788.87
_chemical_name_systematic
;
Tris(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')cadmium(II) bis(perchlorate)
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                104.6310(10)
_cell_angle_beta                 92.6520(10)
_cell_angle_gamma                100.5200(10)
_cell_formula_units_Z            2
_cell_length_a                   8.1704(3)
_cell_length_b                   11.0282(5)
_cell_length_c                   18.3875(7)
_cell_measurement_reflns_used    5350
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.24
_cell_measurement_theta_min      2.30
_cell_volume                     1568.68(11)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19563
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            'light red'
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             794
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.543
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         6067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0692P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                5114
_reflns_number_total             6067
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2440.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C30 H25 Cd1 Cl2 N6 O8.5'
_cod_database_code               2220516
_cod_database_fobs_code          2220516