Crystal structure, thermal behaviour and zeolitic properties of Cd2Zr(C2O4)4·(4 + n)H2O
Jeanneau, Erwann; Audebrand, Nathalie; Auffrédic, Jean-Paul; Louër, Daniel; Journal of Materials Chemistry 11 (2001) 2545–; doi:10.1039/b103711k

data_7204158
_publ_section_title
;
 Crystal structure, thermal behaviour and zeolitic properties of
 Cd2Zr(C2O4)4&#x00B7;(4 + n)H2O
;
_journal_issue                   10
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2545
_journal_paper_doi               10.1039/b103711k
_journal_volume                  11
_journal_year                    2001
_chemical_formula_sum            'C8 Cd2 O22.31 Zr'
_chemical_formula_weight         769.38
_space_group_IT_number           44
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2'
_symmetry_space_group_name_H-M   'I m m 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.2089(7)
_cell_length_b                   11.2083(6)
_cell_length_c                   8.4747(5)
_cell_measurement_reflns_used    906
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      1.02
_cell_volume                     1064.70(11)
_computing_cell_refinement       'Kappa-CCD (Enraf-Nonius)'
_computing_data_collection       'Kappa-CCD (Enraf-Nonius)'
_computing_data_reduction        'Kappa-CCD (Enraf-Nonius)'
_computing_molecular_graphics    'Diamond 21.c'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Kappa CCD diffractometer'
_diffrn_measurement_method       \q/2\q
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1573
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    2.564
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'bipyramidal crystals'
_exptl_crystal_F_000             725
_exptl_crystal_size_max          0.038
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.035
_refine_diff_density_max         1.537
_refine_diff_density_min         -1.740
_refine_diff_density_rms         0.231
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.42(13)
_refine_ls_extinction_coef       0.0043(10)
_refine_ls_extinction_expression Fc^*^==kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1573
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.659
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.0941P)^2^+8.4474P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1719
_refine_ls_wR_factor_ref         0.1920
_reflns_number_gt                1114
_reflns_number_total             1573
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b103711k.txt
_cod_data_source_block           cdzr
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_sg_symbol_H-M      Imm2
_cod_database_code               7204158