(Acetato-κ^2^<i>O</i>,<i>O</i>')bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cadmium(II) perchlorate dihydrate
Hu, Bo; Wang, Min; Lan, Shen-Min; Wang, Xiao-Yan; Deng, Xiao-Tao; Acta Crystallographica Section E 63 (2007) m1676–m1676; doi:10.1107/S1600536807022908

data_2213879
_publ_section_title
;(Acetato-\k^2^<i>O</i>,<i>O</i>')bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cadmium(II)
 perchlorate dihydrate
;
_journal_coeditor_code           LH2380
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1676
_journal_page_last               m1676
_journal_paper_doi               10.1107/S1600536807022908
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd (C2 H4 O2) (C12 H8 N2)2] Cl O4, 2H2 O'
_chemical_formula_moiety         'C26 H19 Cd N4 O2 +, Cl O4 -, 2(H2 O)'
_chemical_formula_sum            'C26 H23 Cd Cl N4 O8'
_chemical_formula_weight         667.33
_chemical_name_systematic
;
(Acetato-\k^2^O,O')bis(1,10-phenanthroline-\k^2^N,N')cadmium(II) perchlorate
dihydrate
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/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                 108.612(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.887(4)
_cell_length_b                   8.177(4)
_cell_length_c                   17.791(7)
_cell_measurement_reflns_used    3241
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.99
_cell_measurement_theta_min      2.17
_cell_volume                     1363.1(10)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8986
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_T_max  0.7626
_exptl_absorpt_correction_T_min  0.7497
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.267
_refine_diff_density_min         -0.589
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3118
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0965P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1554
_reflns_number_gt                2584
_reflns_number_total             3118
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2380.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      ' P 2/c'
_cod_original_formula_sum        'C26 H23 Cd Cl N4 O8 '
_cod_database_code               2213879
_cod_database_fobs_code          2213879