Metal−Organic Framework Structures of Cd(II) Built with Two Closely Related Podands That Are Further Stabilized by Water Clusters
Neogi, Subhadip; Bharadwaj, Parimal K.; Crystal Growth & Design 6 (2006) 433–; doi:10.1021/cg0503752

data_4504623
_publ_section_title
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 Metal&#x2212;Organic Framework Structures of Cd(II) Built with Two
 Closely Related Podands That Are Further Stabilized by Water Clusters
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_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              433
_journal_paper_doi               10.1021/cg0503752
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety         'C54 H82 Cd2 N2 O34'
_chemical_formula_sum            'C54 H82 Cd2 N2 O34'
_chemical_formula_weight         1528.02
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 107.36(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.7519(13)
_cell_length_b                   18.5679(14)
_cell_length_c                   21.6105(16)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.04
_cell_volume                     6416(4)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'Diamond 2.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            42366
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        <0.05
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.9348
_exptl_absorpt_correction_T_min  0.9078
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular parallelepiped'
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         15751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+6.3301P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                14339
_reflns_number_total             15751
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0503752si20051121_123701.cif
_cod_data_source_block           {[Cd2(mtaH)2.(H2O)2].14H2O}n_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '100(1)K' was changed to
'100.0(10)' - the value should be numeric and without a unit
designator.

'_diffrn_ambient_temperature' value '100(1)K' was
changed to '100.0(10)' - the value should be numeric and without a
unit designator.

'_symmetry_cell_setting' value 'Monoclinic' changed
to 'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        6415.8(8)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4504623