Hexaaquacadmium(II) bis{4-[2-(4-hydroxyphenyl)-2-propyl]phenolate} dihydrate
Ai-Yun Fu; Da-Qi Wang; Yong-Ling Sun; Acta Crystallographica Section E 61 (2005) m2353–m2354; doi:10.1107/S1600536805033167

data_2207201
_publ_section_title
;
 Hexaaquacadmium(II) bis{4-[2-(4-hydroxyphenyl)-2-propyl]phenolate}
 dihydrate
;
_journal_coeditor_code           CV6591
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2353
_journal_page_last               m2354
_journal_paper_doi               10.1107/S1600536805033167
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cd (H2 O)6] (C15 H15 O2)2 , 2H2 O'
_chemical_formula_moiety         'Cd H12 O6 2+ , 2C15 H15 O2 - , 2H2 O'
_chemical_formula_sum            'C30 H46 Cd O12'
_chemical_formula_weight         711.07
_chemical_name_systematic
;
Hexaaquacadmium(II) bis{4-[2-(4-hydroxyphenyl)-2-propyl]phenolate} dihydrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4207(18)
_cell_length_b                   10.976(2)
_cell_length_c                   28.962(4)
_cell_measurement_reflns_used    3183
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.42
_cell_measurement_theta_min      2.779
_cell_volume                     3312.6(9)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16112
_diffrn_reflns_theta_full        25.22
_diffrn_reflns_theta_max         25.22
_diffrn_reflns_theta_min         2.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.8029
_exptl_absorpt_correction_T_min  0.7337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.442
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2944
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0488
_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^)+(0.0537P)^2^+10.4291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1436
_reflns_number_gt                1681
_reflns_number_total             2944
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6591.cif
_cod_data_source_block           I
_cod_database_code               2207201
_cod_database_fobs_code          2207201