Di-μ-chlorido-bis[chlorido(di-2-pyridylmethanediol-κ^3^<i>N</i>,<i>N</i>',<i>O</i>)cadmium(II)] trihydrate
Li, Ya-Min; Zhang, Jing-Lai; Zhao, Xiao-Wei; Acta Crystallographica Section E 63 (2007) m2475–m2475; doi:10.1107/S1600536807042717

data_2215435
_publ_section_title
;Di-\m-chlorido-bis[chlorido(di-2-pyridylmethanediol-\k^3^<i>N</i>,<i>N</i>',<i>O</i>)cadmium(II)]
 trihydrate
;
_journal_coeditor_code           CV2294
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2475
_journal_page_last               m2475
_journal_paper_doi               10.1107/S1600536807042717
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd2 Cl4 (C11 H10 N2 O2)2], 3H2 O'
_chemical_formula_moiety         'C22 H26 Cd2 Cl4 N4 O7'
_chemical_formula_sum            'C22 H26 Cd2 Cl4 N4 O7'
_chemical_formula_weight         825.07
_chemical_name_systematic
;
Di-\m-chlorido-bis[chlorido(di-2-pyridylmethanediol-\k^3^N,N',O)cadmium(II)]
trihydrate
;
_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                100.453(7)
_cell_angle_beta                 92.230(11)
_cell_angle_gamma                106.272(8)
_cell_formula_units_Z            2
_cell_length_a                   8.16340(10)
_cell_length_b                   9.71800(10)
_cell_length_c                   19.6761(2)
_cell_measurement_reflns_used    3698
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.15
_cell_volume                     1466.87(8)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku Mercury 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  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11364
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.15
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.861
_exptl_absorpt_correction_T_max  0.9890
_exptl_absorpt_correction_T_min  0.7442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.800
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6631
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+0.9676P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0797
_reflns_number_gt                5655
_reflns_number_total             6631
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2294.cif
_cod_data_source_block           I
_cod_database_code               2215435
_cod_database_fobs_code          2215435