[Cd3(H2O)3((O3PCH2)2NH−CH2C6H4−COOH)2]·11H2O: A Layered Cadmium Phosphonate with Reversible Dehydration/Hydration Properties
Bauer, Sebastian; Marrot, Jérôme; Devic, Thomas; Férey, Gérard; Stock, Norbert; Inorganic Chemistry 46 (2007) 9998–10002; doi:10.1021/ic7014918

data_4333469
_publ_contact_author
;
      Prof. Dr. N. Stock 
      Institute of Inorganic Chemistry
      Christian-Albrechts-Universit\"at
      Otto-Hahn-Platz 6/7 
      24118 Kiel
      Germany
;
_publ_section_title
;
 [Cd3(H2O)3((O3PCH2)2NH&#x2212;CH2C6H4&#x2212;COOH)2]&#x00B7;11H2O:&#x00A0;
 A Layered Cadmium Phosphonate with Reversible Dehydration/Hydration
 Properties
;
_journal_issue                   23
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9998
_journal_page_last               10002
_journal_paper_doi               10.1021/ic7014918
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C20 H22 Cd3 N2 O30 P4'
_chemical_formula_weight         1231.48
_chemical_name_systematic
; 
 ? 
;
_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
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_cell_angle_beta                 80.633(6)
_cell_angle_gamma                87.688(8)
_cell_formula_units_Z            1
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_cell_length_b                   12.880(2)
_cell_length_c                   16.417(3)
_cell_measurement_reflns_used    1677
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      24.93
_cell_measurement_theta_min      1.36
_cell_volume                     1052.8(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0812
_diffrn_reflns_av_sigmaI/netI    0.1026
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10209
_diffrn_reflns_theta_full        24.93
_diffrn_reflns_theta_max         24.93
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    1.751
_exptl_absorpt_correction_T_max  0.9658
_exptl_absorpt_correction_T_min  0.8174
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
Semi-empirical from equivalents   
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.934
_refine_diff_density_min         -2.016
_refine_diff_density_rms         0.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0705
_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^)+(0.0880P)^2^+10.1140P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1823
_refine_ls_wR_factor_ref         0.2108
_reflns_number_gt                2437
_reflns_number_total             3568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7014918sup1.cif
_cod_data_source_block           '[Cd3(H2O)3((O3PCH2)2NH-CH2C6H4-COOH)_11H2O'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1052.9(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4333469