#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:58:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180458 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/27/7212708.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_7212708
loop_
_publ_author_name
'Lin, Jian-Di'
'Wu, Shu-Ting'
'Li, Zhi-Hua'
'Du, Shao-Wu'
_publ_section_title
;
 A series of novel Pb(ii) or Pb(ii)/M(ii) (M = Ca and Sr) hybrid
 inorganic--organic frameworks based on polycarboxylic acids with diverse
 Pb--O--M (M = Pb, Ca and Sr) inorganic connectivities
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              4252
_journal_paper_doi               10.1039/c004010j
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C32 H28 Ca O14 Pb S4'
_chemical_formula_weight         1012.05
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 128.596(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.4429(14)
_cell_length_b                   23.6717(14)
_cell_length_c                   8.1660(9)
_cell_measurement_reflns_used    2785
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      3.1917
_cell_volume                     1728.8(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6567
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    5.340
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7357
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.044
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0350
_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)+(0.0555P)²+10.1280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                2005
_reflns_number_total             2022
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c004010j.txt
_cod_data_source_block           6
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_sg_symbol_H-M      C2/m
_cod_database_code               7212708
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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 0.5000 0.0000 1.0000 0.02554(13) Uani 1 4 d S
Ca1 Ca 0.5000 0.0000 0.5000 0.0094(3) Uani 1 4 d S
S1 S 0.0000 0.26920(6) 0.0000 0.0210(3) Uani 1 2 d S
S2 S 0.20760(17) 0.0000 -0.0154(2) 0.0277(3) Uani 1 2 d S
O1 O 0.3100(6) 0.07354(19) 0.7557(8) 0.0533(12) Uani 1 1 d .
O2 O 0.4592(4) 0.06456(13) 0.6712(5) 0.0271(7) Uani 1 1 d .
O3 O -0.0909(4) 0.29970(14) 0.0363(6) 0.0306(7) Uani 1 1 d .
O4 O 0.2451(5) 0.0000 0.1984(7) 0.0291(10) Uani 1 2 d S
C1 C 0.3520(6) 0.08764(19) 0.6532(8) 0.0283(9) Uani 1 1 d .
C2 C 0.2718(5) 0.13567(18) 0.5003(7) 0.0211(8) Uani 1 1 d .
C3 C 0.3010(5) 0.14900(19) 0.3627(7) 0.0236(9) Uani 1 1 d .
H3 H 0.3737 0.1291 0.3688 0.028 Uiso 1 1 calc R
C4 C 0.2225(5) 0.19175(19) 0.2171(7) 0.0235(8) Uani 1 1 d .
H4 H 0.2430 0.2010 0.1266 0.028 Uiso 1 1 calc R
C5 C 0.1127(4) 0.22074(17) 0.2071(6) 0.0197(8) Uani 1 1 d .
C6 C 0.0836(5) 0.20900(19) 0.3454(7) 0.0240(9) Uani 1 1 d .
H6 H 0.0114 0.2292 0.3395 0.029 Uiso 1 1 calc R
C7 C 0.1642(5) 0.16658(19) 0.4920(7) 0.0241(9) Uani 1 1 d .
H7 H 0.1465 0.1585 0.5863 0.029 Uiso 1 1 calc R
C8 C 0.0824(9) 0.0575(4) -0.1546(11) 0.065(2) Uani 1 1 d .
H8A H 0.0085 0.0473 -0.2992 0.098 Uiso 1 1 calc R
H8B H 0.1371 0.0899 -0.1444 0.098 Uiso 1 1 calc R
H8C H 0.0339 0.0664 -0.0952 0.098 Uiso 1 1 calc R
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'
Ca Ca 0.2262 0.3064 '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'
Pb Pb -3.3944 10.1111 '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'
H H 0.0000 0.0000 '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
O1 Pb1 O1 180.00 6 2_657
O1 Pb1 O1 87.6(3) 6 .
O1 Pb1 O1 92.4(3) 2_657 .
O1 Pb1 O1 92.4(3) 6 5_657
O1 Pb1 O1 87.6(3) 2_657 5_657
O1 Pb1 O1 180.00 . 5_657
O2 Ca1 O2 82.97(17) . 6
O2 Ca1 O2 180.0 . 5_656
O2 Ca1 O2 97.03(17) 6 5_656
O2 Ca1 O2 97.03(17) . 2_656
O2 Ca1 O2 180.00 6 2_656
O2 Ca1 O2 82.97(17) 5_656 2_656
O2 Ca1 O4 92.68(12) . .
O2 Ca1 O4 92.68(12) 6 .
O2 Ca1 O4 87.32(12) 5_656 .
O2 Ca1 O4 87.32(12) 2_656 .
O2 Ca1 O4 87.32(12) . 5_656
O2 Ca1 O4 87.32(12) 6 5_656
O2 Ca1 O4 92.68(12) 5_656 5_656
O2 Ca1 O4 92.68(12) 2_656 5_656
O4 Ca1 O4 180.0 . 5_656
O2 Ca1 S2 109.79(8) . .
O2 Ca1 S2 109.79(8) 6 .
O2 Ca1 S2 70.21(8) 5_656 .
O2 Ca1 S2 70.21(8) 2_656 .
O4 Ca1 S2 23.29(12) . .
O4 Ca1 S2 156.71(12) 5_656 .
O2 Ca1 S2 70.21(8) . 5_656
O2 Ca1 S2 70.21(8) 6 5_656
O2 Ca1 S2 109.79(8) 5_656 5_656
O2 Ca1 S2 109.79(8) 2_656 5_656
O4 Ca1 S2 156.71(12) . 5_656
O4 Ca1 S2 23.29(12) 5_656 5_656
S2 Ca1 S2 180.00 . 5_656
O3 S1 O3 119.8(3) . 2
O3 S1 C5 109.44(19) . 2
O3 S1 C5 108.6(2) 2 2
O3 S1 C5 108.6(2) . .
O3 S1 C5 109.44(19) 2 .
C5 S1 C5 99.0(3) 2 .
O4 S2 C8 105.8(3) . 6
O4 S2 C8 105.8(3) . .
C8 S2 C8 99.8(7) 6 .
O4 S2 Ca1 38.16(18) . .
C8 S2 Ca1 125.1(3) 6 .
C8 S2 Ca1 125.1(3) . .
C1 O1 Pb1 102.3(3) . .
C1 O2 Ca1 139.8(3) . .
S2 O4 Ca1 118.6(3) . .
O1 C1 O2 124.1(4) . .
O1 C1 C2 118.0(4) . .
O2 C1 C2 117.9(4) . .
C3 C2 C7 119.3(4) . .
C3 C2 C1 120.8(4) . .
C7 C2 C1 119.9(4) . .
C4 C3 C2 120.3(4) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C3 C4 C5 119.4(4) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
C4 C5 C6 121.3(4) . .
C4 C5 S1 118.1(3) . .
C6 C5 S1 120.4(3) . .
C7 C6 C5 118.7(4) . .
C7 C6 H6 120.7 . .
C5 C6 H6 120.7 . .
C6 C7 C2 120.9(4) . .
C6 C7 H7 119.6 . .
C2 C7 H7 119.6 . .
S2 C8 H8A 109.5 . .
S2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
S2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 O1 2.515(4) 6
Pb1 O1 2.515(4) 2_657
Pb1 O1 2.515(4) .
Pb1 O1 2.515(4) 5_657
Ca1 O2 2.307(3) .
Ca1 O2 2.307(3) 6
Ca1 O2 2.307(3) 5_656
Ca1 O2 2.307(3) 2_656
Ca1 O4 2.369(5) .
Ca1 O4 2.369(5) 5_656
Ca1 S2 3.3674(16) .
Ca1 S2 3.3674(16) 5_656
S1 O3 1.440(3) .
S1 O3 1.440(3) 2
S1 C5 1.766(4) 2
S1 C5 1.766(4) .
S2 O4 1.516(5) .
S2 C8 1.780(7) 6
S2 C8 1.780(7) .
O1 C1 1.243(6) .
O2 C1 1.265(6) .
C1 C2 1.505(6) .
C2 C3 1.394(6) .
C2 C7 1.398(6) .
C3 C4 1.383(6) .
C3 H3 0.9300 .
C4 C5 1.389(6) .
C4 H4 0.9300 .
C5 C6 1.391(6) .
C6 C7 1.384(6) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
