#------------------------------------------------------------------------------
#$Date: 2016-03-21 00:21:50 +0100 (Mon 21 de Mar de 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/14/4001405.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4001405
loop_
_publ_author_name
'Rogow, David L.'
'Zapeda, Gustavo'
'Swanson, Claudia H.'
'Fan, Xiaojuan'
'Oliver, Allen G.'
'Oliver, Scott R. J.'
_publ_section_title
;
 A Metal−Organic Framework Containing Cationic Inorganic
 Layers:  Pb2F2[C2H4(SO3)2]
;
_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/[σ²(Fo²)+(0.0520P)²+0.0000P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pb1 Pb 0.194281(11) 0.01333(5) 0.35207(3) 0.00567(9) Uani 1 1 d U
S1 S 0.10057(9) -0.4233(3) 0.55432(19) 0.0062(3) Uani 1 1 d U
F1 F 0.25172(19) 0.0413(9) 0.1246(4) 0.0104(7) Uani 1 1 d U
O1 O 0.1500(3) -0.6410(11) 0.5823(6) 0.0104(7) Uani 1 1 d U
O2 O 0.1034(3) -0.2486(12) 0.4169(6) 0.0098(7) Uani 1 1 d U
O3 O 0.0987(3) -0.2456(11) 0.6886(6) 0.0098(7) Uani 1 1 d U
C1 C 0.0281(4) -0.6085(16) 0.5152(8) 0.0104(14) Uani 1 1 d U
H1A H 0.0271 -0.7338 0.4240 0.013 Uiso 1 1 calc R
H1B H 0.0238 -0.7338 0.6036 0.013 Uiso 1 1 calc R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pb1 0.00133(13) 0.00479(13) 0.01081(13) 0.00187(13) 0.00084(8) 0.00068(13)
S1 0.0029(8) 0.0059(8) 0.0096(8) -0.0005(6) 0.0010(6) -0.0013(6)
F1 0.0034(16) 0.0125(17) 0.0157(15) -0.0005(13) 0.0027(13) -0.0015(13)
O1 0.0034(16) 0.0125(17) 0.0157(15) -0.0005(13) 0.0027(13) -0.0015(13)
O2 0.005(2) 0.0117(18) 0.0146(18) 0.0016(14) 0.0070(15) 0.0007(16)
O3 0.005(2) 0.0117(18) 0.0146(18) 0.0016(14) 0.0070(15) 0.0007(16)
C1 0.013(4) 0.013(3) 0.005(3) 0.002(3) -0.001(3) 0.004(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Pb1 F1 85.79(16) . 4_545
O2 Pb1 F1 90.03(16) . 6_556
F1 Pb1 F1 71.82(14) 4_545 6_556
O2 Pb1 O3 75.15(17) . 6
F1 Pb1 O3 138.27(15) 4_545 6
F1 Pb1 O3 143.01(14) 6_556 6
O2 Pb1 F1 136.86(15) . .
F1 Pb1 F1 79.81(11) 4_545 .
F1 Pb1 F1 122.59(16) 6_556 .
O3 Pb1 F1 89.19(15) 6 .
O2 Pb1 F1 141.21(15) . 4
F1 Pb1 F1 127.29(17) 4_545 4
F1 Pb1 F1 83.51(13) 6_556 4
O3 Pb1 F1 87.37(15) 6 4
F1 Pb1 F1 75.60(11) . 4
O3 S1 O1 112.3(3) . .
O3 S1 O2 112.2(3) . .
O1 S1 O2 112.6(3) . .
O3 S1 C1 106.4(3) . .
O1 S1 C1 107.0(3) . .
O2 S1 C1 105.7(3) . .
Pb1 F1 Pb1 108.18(14) 4 6
Pb1 F1 Pb1 105.47(14) 4 .
Pb1 F1 Pb1 121.90(16) 6 .
Pb1 F1 Pb1 127.29(17) 4 4_545
Pb1 F1 Pb1 96.49(13) 6 4_545
Pb1 F1 Pb1 99.02(13) . 4_545
S1 O2 Pb1 128.1(3) . .
S1 O3 Pb1 124.7(3) . 6_556
C1 C1 S1 110.7(7) 5_546 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 O2 2.452(6) .
Pb1 F1 2.461(4) 4_545
Pb1 F1 2.515(4) 6_556
Pb1 O3 2.528(6) 6
Pb1 F1 2.546(4) .
Pb1 F1 2.692(4) 4
S1 O3 1.450(5) .
S1 O1 1.452(6) .
S1 O2 1.469(5) .
S1 C1 1.755(9) .
F1 Pb1 2.461(4) 4
F1 Pb1 2.515(4) 6
F1 Pb1 2.692(4) 4_545
O3 Pb1 2.528(6) 6_556
C1 C1 1.555(15) 5_546
