Bis(μ-cyclohexane-1,4-dicarboxylato)bis{aqua[1-(1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthrolin-2-yl)naphthalen-2-ol]cadmium} monohydrate
Wang, Xiu-Yan; Ma, Shuai; He, Yu; Acta Crystallographica Section E 67 (2011) m325–; doi:10.1107/S1600536811004727

data_2229517
_publ_section_title
;
 Bis(\m-cyclohexane-1,4-dicarboxylato)bis{aqua[1-(1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthrolin-2-yl)naphthalen-2-ol]cadmium}
 monohydrate
;
_journal_coeditor_code           SJ5103
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m325
_journal_paper_doi               10.1107/S1600536811004727
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Cd2 (C8 H10 O4)2 (C23 H14 N4 O)2 (H2 O)2], H2 O'
_chemical_formula_moiety         'C62 H53 Cd2 N8 O13'
_chemical_formula_sum            'C62 H53 Cd2 N8 O13'
_chemical_formula_weight         1342.92
_chemical_name_systematic
;
Bis(\m-cyclohexane-1,4-dicarboxylato)bis{aqua[1-(1<i>H</i>-
imidazo[4,5-<i>f</i>][1,10]phenanthrolin-2-yl)naphthalen-2-ol]cadmium}
monohydrate
;
_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                66.788(4)
_cell_angle_beta                 86.066(4)
_cell_angle_gamma                87.462(4)
_cell_formula_units_Z            1
_cell_length_a                   9.870(3)
_cell_length_b                   11.871(4)
_cell_length_c                   12.459(4)
_cell_measurement_reflns_used    4657
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      1.87
_cell_volume                     1338.2(7)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX'
_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  0.0124
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6918
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         1.87
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  0.64
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             681
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.359
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         4657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0264
_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^)+(0.0338P)^2^+0.5714P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                4195
_reflns_number_total             4657
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5103.cif
_cod_data_source_block           I
_cod_database_code               2229517
_cod_database_fobs_code          2229517