Diacetatobis[2-(2-furyl)-1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline]cadmium(II)
Chuan-Bi Li; Yan-Wei Li; De-Qian Li; Acta Crystallographica Section E 63 (2007) m286–m288; doi:10.1107/S1600536806054298

data_2211839
_publ_section_title
Diacetatobis[2-(2-furyl)-1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline]cadmium(II)
_journal_coeditor_code           HB2235
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m286
_journal_page_last               m288
_journal_paper_doi               10.1107/S1600536806054298
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd (C2 H3 O2)2 (C17 H10 N4 O)2]'
_chemical_formula_moiety         'C38 H26 Cd N8 O6'
_chemical_formula_sum            'C38 H26 Cd N8 O6'
_chemical_formula_weight         803.08
_chemical_name_systematic
;
Diacetatobis[2-(2-furyl)-1H-imidazo[4,5-f](1,10-phenanthroline)cadmium(II)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.521(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.002(3)
_cell_length_b                   10.6323(18)
_cell_length_c                   17.920(3)
_cell_measurement_reflns_used    2069
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      22.21
_cell_measurement_theta_min      2.87
_cell_volume                     3194.8(9)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8432
_diffrn_reflns_theta_full        26.11
_diffrn_reflns_theta_max         26.11
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.369
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0274
_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^)+(0.0379P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                2815
_reflns_number_total             3181
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2235.cif
_cod_data_source_block           I
_cod_original_cell_volume        3194.7(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2211839
_cod_database_fobs_code          2211839