Bis(acetato-κ<i>O</i>)bis{2-[4-(pyridin-2-yl)phenyl]-1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline-κ^2^<i>N</i>,<i>N</i>'}cadmium(II)
Guo, Lei-Qun; Jiang, Yin-Hua; IUCrData 1 (2016) x160063–; doi:10.1107/S2414314616000638

data_1542457
_publ_section_title
;
 Bis(acetato-\k<i>O</i>)bis{2-[4-(pyridin-2-yl)phenyl]-1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline-\k^2^<i>N</i>,<i>N</i>'}cadmium(II)
;
_journal_coeditor_code           CV4002
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x160063
_journal_paper_doi               10.1107/S2414314616000638
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '[Cd (C2 H3 O2) (C24 H15 N5)]'
_chemical_formula_moiety         'C52 H36 Cd N10 O4'
_chemical_formula_sum            'C52 H36 Cd N10 O4'
_chemical_formula_weight         977.31
_chemical_name_systematic
Bis(acetato-\k<i>O</i>)bis{2-[4-(pyridin-2-yl)phenyl]-1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline-\k^2^<i>N</i>,<i>N</i>'}cadmium(II)
_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           SHELXTL
_cell_angle_alpha                107.160(2)
_cell_angle_beta                 103.719(3)
_cell_angle_gamma                96.550(2)
_cell_formula_units_Z            1
_cell_length_a                   9.2984(12)
_cell_length_b                   9.3261(14)
_cell_length_c                   12.5747(16)
_cell_measurement_reflns_used    1729
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.57
_cell_measurement_theta_min      2.11
_cell_volume                     992.1(2)
_computing_cell_refinement
;
SAINT (Bruker, 2005)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2005)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0707
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6876
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  0.8970
_exptl_absorpt_correction_T_min  0.8609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2005)
;
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.192
_refine_diff_density_min         -0.952
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0494
_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^)+(0.0696P)^2^+0.0238P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                3170
_reflns_number_total             3448
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cv4002sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542457.cif.'
_cod_database_code               1542457
_cod_database_fobs_code          1542457