A Metal−Organic Framework Containing Cationic Inorganic Layers: Pb2F2[C2H4(SO3)2]
Rogow, David L.; Zapeda, Gustavo; Swanson, Claudia H.; Fan, Xiaojuan; Oliver, Allen G.; Oliver, Scott R. J.; Chemistry of Materials 19 (2007) 4658–; doi:10.1021/cm071429t

data_4001405
_publ_section_title
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 A Metal&#x2212;Organic Framework Containing Cationic Inorganic
 Layers:&#x00A0; Pb2F2[C2H4(SO3)2]
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_journal_issue                   19
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4658
_journal_paper_doi               10.1021/cm071429t
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'C2 H4 F2 O6 Pb2 S2'
_chemical_formula_weight         640.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 100.3620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.4829(10)
_cell_length_b                   4.6185(2)
_cell_length_c                   8.8453(4)
_cell_measurement_reflns_used    2
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     863.31(7)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0956
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9609
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.86
_exptl_absorpt_coefficient_mu    39.470
_exptl_absorpt_correction_T_max  0.3012
_exptl_absorpt_correction_T_min  0.0591
_exptl_absorpt_correction_type   'empirical multi-scan'
_exptl_absorpt_process_details   'Bruker TWINABS'
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    4.928
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.771
_refine_diff_density_min         -2.384
_refine_diff_density_rms         0.455
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         9609
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0587
_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^)+(0.0520P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                5946
_reflns_number_total             9609
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm071429t-file001.cif
_cod_data_source_block           ucsc6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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_sg_symbol_H-M      C2/c
_cod_database_code               4001405