#------------------------------------------------------------------------------
#$Date: 2021-04-26 09:50:29 +0300 (Mon, 26 Apr 2021) $
#$Revision: 264521 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/20/1562063.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_1562063
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            'C29 H22 Cd F6 N2 O7'
_chemical_formula_weight         736.89
_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                 102.5300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6210(9)
_cell_length_b                   7.5954(4)
_cell_length_c                   23.4798(14)
_cell_measurement_reflns_used    4366
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.72
_cell_measurement_theta_min      2.44
_cell_volume                     2719.5(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20185
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_T_max  0.8551
_exptl_absorpt_correction_T_min  0.8201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5057
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0327
_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/[σ²(Fo²)+(0.0309P)²+2.7992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                3790
_reflns_number_total             5057
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-225-391.cif
_cod_data_source_block           5
_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               1562063
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
C1 C 0.5891(2) 0.8109(5) 0.52845(15) 0.0285(8) Uani 1 1 d . . .
C2 C 0.6745(2) 0.7886(5) 0.57327(14) 0.0305(8) Uani 1 1 d . . .
H2A H 0.7057 0.6857 0.5640 0.037 Uiso 1 1 calc R . .
H2B H 0.7115 0.8910 0.5732 0.037 Uiso 1 1 calc R . .
C3 C 0.7204(2) 0.7221(5) 0.67456(15) 0.0305(8) Uani 1 1 d . . .
C4 C 0.6982(2) 0.7060(5) 0.72837(15) 0.0355(9) Uani 1 1 d . . .
H4 H 0.6407 0.7271 0.7314 0.043 Uiso 1 1 calc R . .
C5 C 0.7594(2) 0.6595(5) 0.77723(15) 0.0327(9) Uani 1 1 d . . .
H5 H 0.7429 0.6506 0.8129 0.039 Uiso 1 1 calc R . .
C6 C 0.8459(2) 0.6255(5) 0.77413(14) 0.0263(8) Uani 1 1 d . . .
C7 C 0.8673(2) 0.6410(5) 0.72008(15) 0.0307(8) Uani 1 1 d . . .
H7 H 0.9245 0.6176 0.7169 0.037 Uiso 1 1 calc R . .
C8 C 0.8060(2) 0.6902(5) 0.67056(15) 0.0337(9) Uani 1 1 d . . .
H8 H 0.8224 0.7016 0.6350 0.040 Uiso 1 1 calc R . .
C9 C 0.9116(2) 0.5606(5) 0.82916(14) 0.0262(8) Uani 1 1 d . . .
C10 C 1.0080(2) 0.5956(5) 0.82612(15) 0.0314(9) Uani 1 1 d . . .
C11 C 0.8993(2) 0.3602(5) 0.83211(16) 0.0346(9) Uani 1 1 d . . .
C12 C 0.8984(2) 0.6532(5) 0.88543(14) 0.0265(8) Uani 1 1 d . . .
C13 C 0.8888(2) 0.8348(5) 0.88588(15) 0.0293(8) Uani 1 1 d . . .
H13 H 0.8864 0.8970 0.8515 0.035 Uiso 1 1 calc R . .
C14 C 0.8828(2) 0.9262(5) 0.93561(15) 0.0310(8) Uani 1 1 d . . .
H14 H 0.8767 1.0480 0.9346 0.037 Uiso 1 1 calc R . .
C15 C 0.8859(2) 0.8349(5) 0.98695(15) 0.0289(9) Uani 1 1 d . . .
C16 C 0.8938(3) 0.6552(5) 0.98710(16) 0.0395(10) Uani 1 1 d . . .
H16 H 0.8946 0.5932 1.0214 0.047 Uiso 1 1 calc R . .
C17 C 0.9006(3) 0.5651(5) 0.93747(16) 0.0377(9) Uani 1 1 d . . .
H17 H 0.9067 0.4433 0.9388 0.045 Uiso 1 1 calc R . .
C18 C 0.8729(2) 1.0945(5) 1.04259(17) 0.0371(9) Uani 1 1 d . . .
H18A H 0.9110 1.1505 1.0204 0.045 Uiso 1 1 calc R . .
H18B H 0.8919 1.1314 1.0829 0.045 Uiso 1 1 calc R . .
C19 C 0.7804(2) 1.1591(5) 1.01979(14) 0.0293(8) Uani 1 1 d . . .
C20 C 0.3157(2) 0.7868(6) 0.36458(15) 0.0374(9) Uani 1 1 d . . .
H20 H 0.2650 0.8239 0.3757 0.045 Uiso 1 1 calc R . .
C21 C 0.3168(2) 0.7869(6) 0.30630(15) 0.0367(9) Uani 1 1 d . . .
H21 H 0.2678 0.8248 0.2790 0.044 Uiso 1 1 calc R . .
C22 C 0.3911(2) 0.7302(5) 0.28817(15) 0.0295(8) Uani 1 1 d . . .
C23 C 0.4600(2) 0.6724(5) 0.33133(16) 0.0378(10) Uani 1 1 d . . .
H23 H 0.5107 0.6301 0.3213 0.045 Uiso 1 1 calc R . .
C24 C 0.4545(2) 0.6769(5) 0.38870(16) 0.0370(10) Uani 1 1 d . . .
H24 H 0.5020 0.6369 0.4167 0.044 Uiso 1 1 calc R . .
C25 C 0.3949(2) 0.7335(5) 0.22568(15) 0.0294(8) Uani 1 1 d . . .
C26 C 0.3493(2) 0.8595(5) 0.18808(15) 0.0340(9) Uani 1 1 d . . .
H26 H 0.3181 0.9473 0.2023 0.041 Uiso 1 1 calc R . .
C27 C 0.3505(2) 0.8540(5) 0.12940(16) 0.0352(9) Uani 1 1 d . . .
H27 H 0.3194 0.9393 0.1049 0.042 Uiso 1 1 calc R . .
C28 C 0.4403(3) 0.6170(6) 0.14251(16) 0.0467(11) Uani 1 1 d . . .
H28 H 0.4735 0.5348 0.1274 0.056 Uiso 1 1 calc R . .
C29 C 0.4420(3) 0.6118(6) 0.20154(16) 0.0425(10) Uani 1 1 d . . .
H29 H 0.4749 0.5264 0.2249 0.051 Uiso 1 1 calc R . .
Cd1 Cd 0.386023(16) 0.78328(4) 0.505336(11) 0.02904(9) Uani 1 1 d . . .
F1 F 1.03492(13) 0.4992(3) 0.78561(9) 0.0415(5) Uani 1 1 d . . .
F2 F 1.01996(13) 0.7642(3) 0.81395(9) 0.0375(5) Uani 1 1 d . . .
F3 F 1.06339(13) 0.5606(3) 0.87669(9) 0.0427(6) Uani 1 1 d . . .
F4 F 0.96222(15) 0.2778(3) 0.87033(10) 0.0463(6) Uani 1 1 d . . .
F5 F 0.82317(15) 0.3198(3) 0.84624(10) 0.0467(6) Uani 1 1 d . . .
F6 F 0.89666(16) 0.2822(3) 0.78051(10) 0.0475(6) Uani 1 1 d . . .
N1 N 0.38418(19) 0.7360(4) 0.40625(12) 0.0326(7) Uani 1 1 d . . .
N2 N 0.39395(19) 0.7327(4) 0.10631(12) 0.0358(8) Uani 1 1 d . . .
O1 O 0.52777(15) 0.7109(4) 0.53314(11) 0.0378(6) Uani 1 1 d . . .
O2 O 0.58669(15) 0.9221(3) 0.48835(10) 0.0352(6) Uani 1 1 d . . .
O3 O 0.65387(15) 0.7683(4) 0.62908(10) 0.0386(7) Uani 1 1 d . . .
O4 O 0.88301(16) 0.9097(4) 1.03966(10) 0.0374(6) Uani 1 1 d . . .
O5 O 0.71999(15) 1.0512(3) 1.00206(11) 0.0352(6) Uani 1 1 d . . .
O6 O 0.76854(16) 1.3218(3) 1.02220(12) 0.0393(7) Uani 1 1 d . . .
O7 O 0.6781(3) 0.7822(7) 0.4026(2) 0.137(2) Uani 1 1 d D . .
H1W H 0.6504 0.8149 0.4282 0.206 Uiso 1 1 d RD . .
H2W H 0.7309 0.7640 0.4196 0.206 Uiso 1 1 d RD . .
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'
N N 0.0061 0.0033 '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'
Cd Cd -0.8075 1.2024 '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 C1 O2 125.1(3) . .
O1 C1 C2 116.6(3) . .
O2 C1 C2 118.2(3) . .
O3 C2 C1 108.1(3) . .
O3 C3 C8 125.1(3) . .
O3 C3 C4 115.9(3) . .
C8 C3 C4 118.9(3) . .
C5 C4 C3 121.3(3) . .
C4 C5 C6 120.8(3) . .
C7 C6 C5 117.5(3) . .
C7 C6 C9 123.0(3) . .
C5 C6 C9 119.4(3) . .
C6 C7 C8 122.1(3) . .
C3 C8 C7 119.5(3) . .
C11 C9 C12 111.7(3) . .
C11 C9 C6 106.7(3) . .
C12 C9 C6 112.4(3) . .
C11 C9 C10 107.7(3) . .
C12 C9 C10 105.8(3) . .
C6 C9 C10 112.5(3) . .
F2 C10 F1 107.0(3) . .
F2 C10 F3 106.7(3) . .
F1 C10 F3 106.3(3) . .
F2 C10 C9 111.0(3) . .
F1 C10 C9 113.5(3) . .
F3 C10 C9 112.0(3) . .
F5 C11 F4 106.9(3) . .
F5 C11 F6 105.5(3) . .
F4 C11 F6 105.9(3) . .
F5 C11 C9 111.3(3) . .
F4 C11 C9 114.5(3) . .
F6 C11 C9 112.1(3) . .
C17 C12 C13 117.1(3) . .
C17 C12 C9 123.4(3) . .
C13 C12 C9 119.5(3) . .
C14 C13 C12 122.3(3) . .
C15 C14 C13 119.3(4) . .
C16 C15 O4 115.5(3) . .
C16 C15 C14 119.2(3) . .
O4 C15 C14 125.3(3) . .
C15 C16 C17 121.1(4) . .
C16 C17 C12 121.0(4) . .
O4 C18 C19 114.4(3) . .
O5 C19 O6 123.6(3) . .
O5 C19 C18 120.0(4) . .
O6 C19 C18 116.4(3) . .
O5 C19 Cd1 62.37(18) . 2_656
O6 C19 Cd1 61.42(18) . 2_656
C18 C19 Cd1 172.0(2) . 2_656
N1 C20 C21 123.3(3) . .
C20 C21 C22 119.8(3) . .
C23 C22 C21 116.4(3) . .
C23 C22 C25 122.7(3) . .
C21 C22 C25 121.0(3) . .
C24 C23 C22 120.5(3) . .
N1 C24 C23 123.1(3) . .
C29 C25 C26 116.5(3) . .
C29 C25 C22 122.4(3) . .
C26 C25 C22 121.0(3) . .
C25 C26 C27 119.8(4) . .
N2 C27 C26 123.1(4) . .
N2 C28 C29 123.5(4) . .
C25 C29 C28 119.9(4) . .
O1 Cd1 O2 93.62(9) . 3_676
O1 Cd1 N1 92.87(10) . .
O2 Cd1 N1 100.18(10) 3_676 .
O1 Cd1 N2 81.99(10) . 4_576
O2 Cd1 N2 90.97(10) 3_676 4_576
N1 Cd1 N2 168.03(11) . 4_576
O1 Cd1 O6 172.68(9) . 2_646
O2 Cd1 O6 93.52(9) 3_676 2_646
N1 Cd1 O6 87.47(10) . 2_646
N2 Cd1 O6 96.25(10) 4_576 2_646
O1 Cd1 O5 117.68(9) . 2_646
O2 Cd1 O5 147.50(9) 3_676 2_646
N1 Cd1 O5 87.48(9) . 2_646
N2 Cd1 O5 85.39(10) 4_576 2_646
O6 Cd1 O5 55.01(9) 2_646 2_646
O1 Cd1 C19 145.16(11) . 2_646
O2 Cd1 C19 120.93(11) 3_676 2_646
N1 Cd1 C19 85.76(10) . 2_646
N2 Cd1 C19 92.28(10) 4_576 2_646
O6 Cd1 C19 27.56(10) 2_646 2_646
O5 Cd1 C19 27.51(10) 2_646 2_646
C24 N1 C20 116.9(3) . .
C24 N1 Cd1 121.6(2) . .
C20 N1 Cd1 121.0(2) . .
C28 N2 C27 117.1(3) . .
C28 N2 Cd1 121.0(3) . 4_575
C27 N2 Cd1 121.9(2) . 4_575
C1 O1 Cd1 123.8(2) . .
C1 O2 Cd1 129.5(2) . 3_676
C3 O3 C2 117.5(3) . .
C15 O4 C18 118.7(3) . .
C19 O5 Cd1 90.1(2) . 2_656
C19 O6 Cd1 91.0(2) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.246(4) .
C1 O2 1.259(4) .
C1 C2 1.518(4) .
C2 O3 1.424(4) .
C3 O3 1.364(4) .
C3 C8 1.383(5) .
C3 C4 1.386(5) .
C4 C5 1.370(5) .
C5 C6 1.395(5) .
C6 C7 1.385(5) .
C6 C9 1.545(4) .
C7 C8 1.388(5) .
C9 C11 1.537(5) .
C9 C12 1.549(5) .
C9 C10 1.546(5) .
C10 F2 1.334(4) .
C10 F1 1.339(4) .
C10 F3 1.335(4) .
C11 F5 1.338(4) .
C11 F4 1.334(4) .
C11 F6 1.341(4) .
C12 C17 1.387(5) .
C12 C13 1.388(5) .
C13 C14 1.379(5) .
C14 C15 1.382(5) .
C15 C16 1.370(6) .
C15 O4 1.372(4) .
C16 C17 1.375(5) .
C18 O4 1.416(5) .
C18 C19 1.509(5) .
C19 O5 1.251(4) .
C19 O6 1.253(4) .
C19 Cd1 2.708(3) 2_656
C20 N1 1.340(4) .
C20 C21 1.372(5) .
C21 C22 1.389(5) .
C22 C23 1.381(5) .
C22 C25 1.481(5) .
C23 C24 1.369(5) .
C24 N1 1.331(4) .
C25 C29 1.377(5) .
C25 C26 1.389(5) .
C26 C27 1.383(5) .
C27 N2 1.328(5) .
C28 N2 1.323(5) .
C28 C29 1.381(5) .
Cd1 O1 2.237(2) .
Cd1 O2 2.277(3) 3_676
Cd1 N1 2.348(3) .
Cd1 N2 2.350(3) 4_576
Cd1 O6 2.378(2) 2_646
Cd1 O5 2.399(3) 2_646
Cd1 C19 2.708(4) 2_646
N2 Cd1 2.350(3) 4_575
O2 Cd1 2.277(3) 3_676
O5 Cd1 2.399(2) 2_656
O6 Cd1 2.378(2) 2_656
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
O7 H1W O2 0.849 2.064 2.910 173.74
