Bis[2-(4-hydroxyphenyl)acetato-κ<i>O</i>]bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cadmium pentahydrate
Yu, Yu-Ye; Acta Crystallographica Section E 67 (2011) m246–; doi:10.1107/S1600536811001747

data_2229049
_publ_section_title
;
 Bis[2-(4-hydroxyphenyl)acetato-\k<i>O</i>]bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cadmium
 pentahydrate
;
_journal_coeditor_code           GK2315
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m246
_journal_paper_doi               10.1107/S1600536811001747
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd (C8 H7 O3)2 (C12 H8 N2)2], 5H2 O'
_chemical_formula_moiety         'C40 H30 Cd N4 O6, 5(H2 O)'
_chemical_formula_sum            'C40 H40 Cd N4 O11'
_chemical_formula_weight         865.17
_chemical_name_systematic
;
Bis[2-(4-hydroxyphenyl)acetato-\k<i>O</i>]bis(1,10-
phenanthroline-\k^2^<i>N</i>,<i>N</i>')cadmium pentahydrate
;
_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                86.1700(10)
_cell_angle_beta                 77.5370(10)
_cell_angle_gamma                70.8360(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0200(10)
_cell_length_b                   11.3410(10)
_cell_length_c                   16.554(2)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      1.26
_cell_volume                     1908.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28812
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         1.26
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.292
_exptl_crystal_size_min          0.113
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8705
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0315P)^2^+0.6164P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0667
_reflns_number_gt                7876
_reflns_number_total             8705
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2315.cif
_cod_data_source_block           I
_cod_database_code               2229049
_cod_database_fobs_code          2229049