#------------------------------------------------------------------------------
#$Date: 2021-04-26 09:50:29 +0300 (Mon, 26 Apr 2021) $
#$Revision: 264521 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/20/1562059.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_1562059
loop_
_publ_author_name
'Yang, Gao-Shan'
'Liu, Chong-Bo'
'Liu, Hong'
'Robbins, Julianne'
'Zhang, Z. John'
'Yin, Hong-Shan'
'Wen, Hui-Liang'
'Wang, Yu-Hua'
_publ_section_title
;
 Rational assembly of Pb(II)/Cd(II)/Mn(II) coordination polymers based on
 flexible V-shaped dicarboxylate ligand: Syntheses, helical structures and
 properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              391
_journal_page_last               401
_journal_paper_doi               10.1016/j.jssc.2014.12.013
_journal_volume                  225
_journal_year                    2015
_chemical_formula_sum            'C19 H14 F6 O7 Pb'
_chemical_formula_weight         675.49
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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                 104.2070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6335(17)
_cell_length_b                   7.2189(8)
_cell_length_c                   19.945(2)
_cell_measurement_reflns_used    7576
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.24
_cell_volume                     2042.5(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15018
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    8.355
_exptl_absorpt_correction_T_max  0.3671
_exptl_absorpt_correction_T_min  0.2858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         3807
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0196
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0207P)²+1.4639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0505
_reflns_number_gt                3202
_reflns_number_total             3807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-225-391.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1562059
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.070793(8) 0.256787(15) 0.016671(7) 0.03260(6) Uani 1 1 d . . .
O3 O 0.24701(15) 0.4474(3) 0.04383(13) 0.0377(6) Uani 1 1 d . . .
C9 C 0.5989(2) 0.0786(4) 0.15089(16) 0.0285(7) Uani 1 1 d . . .
C12 C 0.6833(2) 0.2122(4) 0.16938(16) 0.0265(7) Uani 1 1 d . . .
C4 C 0.3347(2) 0.1954(5) 0.10053(18) 0.0352(8) Uani 1 1 d . . .
H4 H 0.2780 0.1415 0.1033 0.042 Uiso 1 1 calc R . .
C3 C 0.3343(2) 0.3663(4) 0.06949(17) 0.0298(7) Uani 1 1 d . . .
C8 C 0.4184(2) 0.4445(4) 0.06469(17) 0.0323(8) Uani 1 1 d . . .
H8 H 0.4188 0.5589 0.0433 0.039 Uiso 1 1 calc R . .
O4 O 0.91209(15) 0.5711(4) 0.22766(12) 0.0424(6) Uani 1 1 d . . .
C5 C 0.4182(2) 0.1038(5) 0.12744(17) 0.0343(8) Uani 1 1 d . . .
H5 H 0.4172 -0.0113 0.1482 0.041 Uiso 1 1 calc R . .
C17 C 0.6792(2) 0.3619(4) 0.21281(16) 0.0310(7) Uani 1 1 d . . .
H17 H 0.6246 0.3805 0.2279 0.037 Uiso 1 1 calc R . .
C15 C 0.8350(2) 0.4588(5) 0.21133(16) 0.0321(7) Uani 1 1 d . . .
C13 C 0.7664(2) 0.1886(5) 0.14826(17) 0.0343(8) Uani 1 1 d . . .
H13 H 0.7724 0.0886 0.1202 0.041 Uiso 1 1 calc R . .
C16 C 0.7535(2) 0.4833(5) 0.23403(17) 0.0336(8) Uani 1 1 d . . .
H16 H 0.7490 0.5811 0.2634 0.040 Uiso 1 1 calc R . .
C7 C 0.5019(2) 0.3525(5) 0.09170(17) 0.0309(7) Uani 1 1 d . . .
H7 H 0.5583 0.4064 0.0883 0.037 Uiso 1 1 calc R . .
C6 C 0.5040(2) 0.1807(5) 0.12401(16) 0.0282(7) Uani 1 1 d . . .
C14 C 0.8404(2) 0.3122(5) 0.16845(18) 0.0379(8) Uani 1 1 d . . .
H14 H 0.8947 0.2959 0.1528 0.045 Uiso 1 1 calc R . .
C18 C 0.9033(3) 0.7478(4) 0.2573(2) 0.0397(9) Uani 1 1 d . . .
H18A H 0.8422 0.7996 0.2350 0.048 Uiso 1 1 calc R . .
H18B H 0.9511 0.8297 0.2478 0.048 Uiso 1 1 calc R . .
C10 C 0.6087(2) -0.0585(5) 0.09352(19) 0.0381(8) Uani 1 1 d . . .
C11 C 0.6005(2) -0.0337(5) 0.21730(18) 0.0373(8) Uani 1 1 d . . .
F4 F 0.53196(15) -0.1624(3) 0.07131(12) 0.0554(6) Uani 1 1 d . . .
F5 F 0.62216(14) 0.0310(3) 0.03838(10) 0.0470(5) Uani 1 1 d . . .
F2 F 0.55051(17) -0.1907(3) 0.20501(13) 0.0598(7) Uani 1 1 d . . .
F1 F 0.56592(15) 0.0635(3) 0.26178(11) 0.0555(6) Uani 1 1 d . . .
F3 F 0.68741(14) -0.0825(3) 0.25053(11) 0.0493(6) Uani 1 1 d . . .
F6 F 0.68104(15) -0.1769(3) 0.11397(12) 0.0513(6) Uani 1 1 d . . .
C1 C 0.1433(2) 0.7092(5) 0.00851(19) 0.0337(8) Uani 1 1 d . . .
C2 C 0.2438(2) 0.6403(5) 0.0328(2) 0.0456(10) Uani 1 1 d . . .
H2A H 0.2782 0.6707 -0.0016 0.055 Uiso 1 1 calc R . .
H2B H 0.2744 0.7027 0.0755 0.055 Uiso 1 1 calc R . .
O1 O 0.07775(15) 0.5890(3) -0.00800(12) 0.0351(5) Uani 1 1 d . . .
O2 O 0.13038(18) 0.8766(3) 0.00383(15) 0.0517(7) Uani 1 1 d . . .
O6 O 0.9050(2) 0.8925(4) 0.36378(13) 0.0500(7) Uani 1 1 d . . .
O5 O 0.9298(2) 0.5941(4) 0.36624(14) 0.0672(9) Uani 1 1 d . . .
C19 C 0.9130(2) 0.7426(5) 0.3344(2) 0.0381(9) Uani 1 1 d . . .
O7 O -0.0035(3) 0.2574(4) -0.11666(17) 0.0645(9) Uani 1 1 d D . .
H1W H -0.030(2) 0.158(2) -0.131(2) 0.061(14) Uiso 1 1 d D . .
H2W H -0.037(2) 0.347(3) -0.135(2) 0.084(19) Uiso 1 1 d D . .
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'
Pb Pb -3.3944 10.1111 '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'
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 67.39(9) 3_565 .
O1 Pb1 O6 78.66(8) 3_565 2_645
O1 Pb1 O6 78.87(8) . 2_645
O1 Pb1 O7 77.51(11) 3_565 .
O1 Pb1 O7 79.74(8) . .
O6 Pb1 O7 152.66(10) 2_645 .
O1 Pb1 O5 94.05(10) 3_565 2_645
O1 Pb1 O5 128.81(8) . 2_645
O6 Pb1 O5 50.25(9) 2_645 2_645
O7 Pb1 O5 144.80(10) . 2_645
C3 O3 C2 117.9(2) . .
C12 C9 C10 111.3(3) . .
C12 C9 C6 112.6(3) . .
C10 C9 C6 106.7(3) . .
C12 C9 C11 106.3(2) . .
C10 C9 C11 108.3(3) . .
C6 C9 C11 111.7(3) . .
C13 C12 C17 117.2(3) . .
C13 C12 C9 124.1(3) . .
C17 C12 C9 118.7(3) . .
C5 C4 C3 120.7(3) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C8 C3 C4 119.4(3) . .
C8 C3 O3 124.0(3) . .
C4 C3 O3 116.5(3) . .
C3 C8 C7 119.7(3) . .
C3 C8 H8 120.1 . .
C7 C8 H8 120.1 . .
C15 O4 C18 118.5(3) . .
C4 C5 C6 121.0(3) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
C16 C17 C12 122.1(3) . .
C16 C17 H17 118.9 . .
C12 C17 H17 118.9 . .
O4 C15 C14 115.8(3) . .
O4 C15 C16 125.0(3) . .
C14 C15 C16 119.2(3) . .
C14 C13 C12 120.8(3) . .
C14 C13 H13 119.6 . .
C12 C13 H13 119.6 . .
C17 C16 C15 119.7(3) . .
C17 C16 H16 120.2 . .
C15 C16 H16 120.2 . .
C8 C7 C6 121.8(3) . .
C8 C7 H7 119.1 . .
C6 C7 H7 119.1 . .
C5 C6 C7 117.4(3) . .
C5 C6 C9 122.5(3) . .
C7 C6 C9 120.0(3) . .
C15 C14 C13 121.1(3) . .
C15 C14 H14 119.5 . .
C13 C14 H14 119.5 . .
O4 C18 C19 113.8(3) . .
O4 C18 H18A 108.8 . .
C19 C18 H18A 108.8 . .
O4 C18 H18B 108.8 . .
C19 C18 H18B 108.8 . .
H18A C18 H18B 107.7 . .
F4 C10 F5 106.4(3) . .
F4 C10 F6 106.2(3) . .
F5 C10 F6 107.1(3) . .
F4 C10 C9 112.5(3) . .
F5 C10 C9 111.1(3) . .
F6 C10 C9 113.1(3) . .
F1 C11 F3 106.4(3) . .
F1 C11 F2 106.9(3) . .
F3 C11 F2 106.2(3) . .
F1 C11 C9 111.6(3) . .
F3 C11 C9 112.1(3) . .
F2 C11 C9 113.2(3) . .
O2 C1 O1 124.0(3) . .
O2 C1 C2 118.0(3) . .
O1 C1 C2 118.0(3) . .
O3 C2 C1 111.5(3) . .
O3 C2 H2A 109.3 . .
C1 C2 H2A 109.3 . .
O3 C2 H2B 109.3 . .
C1 C2 H2B 109.3 . .
H2A C2 H2B 108.0 . .
C1 O1 Pb1 108.2(2) . 3_565
C1 O1 Pb1 132.7(2) . .
Pb1 O1 Pb1 112.61(9) 3_565 .
C19 O6 Pb1 95.7(2) . 2_655
C19 O5 Pb1 91.5(2) . 2_655
O5 C19 O6 122.5(4) . .
O5 C19 C18 120.1(3) . .
O6 C19 C18 117.4(3) . .
Pb1 O7 H1W 113(3) . .
Pb1 O7 H2W 120(3) . .
H1W O7 H2W 109.8(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 O1 2.410(2) 3_565
Pb1 O1 2.456(2) .
Pb1 O6 2.521(3) 2_645
Pb1 O7 2.614(3) .
Pb1 O5 2.616(3) 2_645
O3 C3 1.384(4) .
O3 C2 1.409(4) .
C9 C12 1.539(4) .
C9 C10 1.546(5) .
C9 C6 1.547(4) .
C9 C11 1.548(4) .
C12 C13 1.392(5) .
C12 C17 1.396(4) .
C4 C5 1.377(4) .
C4 C3 1.380(5) .
C4 H4 0.9300 .
C3 C8 1.379(4) .
C8 C7 1.379(4) .
C8 H8 0.9300 .
O4 C15 1.363(4) .
O4 C18 1.425(4) .
C5 C6 1.390(4) .
C5 H5 0.9300 .
C17 C16 1.380(4) .
C17 H17 0.9300 .
C15 C14 1.375(5) .
C15 C16 1.386(5) .
C13 C14 1.385(5) .
C13 H13 0.9300 .
C16 H16 0.9300 .
C7 C6 1.394(5) .
C7 H7 0.9300 .
C14 H14 0.9300 .
C18 C19 1.510(6) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C10 F4 1.333(4) .
C10 F5 1.331(4) .
C10 F6 1.344(4) .
C11 F1 1.325(4) .
C11 F3 1.330(4) .
C11 F2 1.338(4) .
C1 O2 1.223(4) .
C1 O1 1.275(4) .
C1 C2 1.515(5) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
O1 Pb1 2.410(2) 3_565
O6 C19 1.250(4) .
O6 Pb1 2.521(3) 2_655
O5 C19 1.239(4) .
O5 Pb1 2.616(3) 2_655
O7 H1W 0.834(10) .
O7 H2W 0.834(10) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H1W O5 0.834(10) 1.909(14) 2.710(4) 161(3) 4_465
O7 H2W O6 0.834(10) 2.065(19) 2.842(4) 155(4) 4_475
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C10 C9 C12 C13 -12.6(4) . . . .
C6 C9 C12 C13 -132.3(3) . . . .
C11 C9 C12 C13 105.1(4) . . . .
C10 C9 C12 C17 170.7(3) . . . .
C6 C9 C12 C17 51.0(4) . . . .
C11 C9 C12 C17 -71.6(4) . . . .
C5 C4 C3 C8 0.8(5) . . . .
C5 C4 C3 O3 179.9(3) . . . .
C2 O3 C3 C8 -21.4(5) . . . .
C2 O3 C3 C4 159.7(3) . . . .
C4 C3 C8 C7 -0.9(5) . . . .
O3 C3 C8 C7 -179.8(3) . . . .
C3 C4 C5 C6 -0.1(5) . . . .
C13 C12 C17 C16 0.4(5) . . . .
C9 C12 C17 C16 177.3(3) . . . .
C18 O4 C15 C14 164.9(3) . . . .
C18 O4 C15 C16 -14.5(5) . . . .
C17 C12 C13 C14 -1.6(5) . . . .
C9 C12 C13 C14 -178.3(3) . . . .
C12 C17 C16 C15 0.7(5) . . . .
O4 C15 C16 C17 178.7(3) . . . .
C14 C15 C16 C17 -0.6(5) . . . .
C3 C8 C7 C6 0.1(5) . . . .
C4 C5 C6 C7 -0.7(5) . . . .
C4 C5 C6 C9 -177.4(3) . . . .
C8 C7 C6 C5 0.7(5) . . . .
C8 C7 C6 C9 177.5(3) . . . .
C12 C9 C6 C5 -156.5(3) . . . .
C10 C9 C6 C5 81.1(4) . . . .
C11 C9 C6 C5 -37.0(4) . . . .
C12 C9 C6 C7 26.9(4) . . . .
C10 C9 C6 C7 -95.5(4) . . . .
C11 C9 C6 C7 146.4(3) . . . .
O4 C15 C14 C13 180.0(3) . . . .
C16 C15 C14 C13 -0.6(5) . . . .
C12 C13 C14 C15 1.7(6) . . . .
C15 O4 C18 C19 82.9(4) . . . .
C12 C9 C10 F4 -173.2(3) . . . .
C6 C9 C10 F4 -50.1(4) . . . .
C11 C9 C10 F4 70.3(3) . . . .
C12 C9 C10 F5 -54.1(3) . . . .
C6 C9 C10 F5 69.1(3) . . . .
C11 C9 C10 F5 -170.6(3) . . . .
C12 C9 C10 F6 66.4(4) . . . .
C6 C9 C10 F6 -170.4(3) . . . .
C11 C9 C10 F6 -50.1(4) . . . .
C12 C9 C11 F1 78.4(3) . . . .
C10 C9 C11 F1 -161.9(3) . . . .
C6 C9 C11 F1 -44.7(4) . . . .
C12 C9 C11 F3 -40.9(4) . . . .
C10 C9 C11 F3 78.9(3) . . . .
C6 C9 C11 F3 -164.0(3) . . . .
C12 C9 C11 F2 -161.0(3) . . . .
C10 C9 C11 F2 -41.3(4) . . . .
C6 C9 C11 F2 75.9(3) . . . .
C3 O3 C2 C1 -176.8(3) . . . .
O2 C1 C2 O3 172.7(3) . . . .
O1 C1 C2 O3 -9.6(5) . . . .
O2 C1 O1 Pb1 -16.0(4) . . . 3_565
C2 C1 O1 Pb1 166.5(3) . . . 3_565
O2 C1 O1 Pb1 -164.7(3) . . . .
C2 C1 O1 Pb1 17.8(5) . . . .
O1 Pb1 O1 C1 147.7(4) 3_565 . . .
O6 Pb1 O1 C1 65.4(3) 2_645 . . .
O7 Pb1 O1 C1 -131.7(3) . . . .
O5 Pb1 O1 C1 71.4(3) 2_645 . . .
O1 Pb1 O1 Pb1 0.0 3_565 . . 3_565
O6 Pb1 O1 Pb1 -82.24(11) 2_645 . . 3_565
O7 Pb1 O1 Pb1 80.64(13) . . . 3_565
O5 Pb1 O1 Pb1 -76.31(14) 2_645 . . 3_565
Pb1 O5 C19 O6 1.3(4) 2_655 . . .
Pb1 O5 C19 C18 -179.8(3) 2_655 . . .
Pb1 O6 C19 O5 -1.4(4) 2_655 . . .
Pb1 O6 C19 C18 179.8(3) 2_655 . . .
O4 C18 C19 O5 1.9(5) . . . .
O4 C18 C19 O6 -179.2(3) . . . .
