#------------------------------------------------------------------------------
#$Date: 2017-03-29 08:14:07 +0300 (Wed, 29 Mar 2017) $
#$Revision: 194576 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/79/7227946.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_7227946
loop_
_publ_author_name
'Huang, Ji-Han'
'Hou, Guang-Feng'
'Ma, Dong-Sheng'
'Yu, Ying-Hui'
'Jiang, Wen-Hong'
'Huang, Qi'
'Gao, Jin-Sheng'
_publ_section_title
;
 Two pairs of Zn(ii) coordination polymer enantiomers based on chiral
 aromatic polycarboxylate ligands: synthesis, crystal structures and
 properties
;
_journal_issue                   30
_journal_name_full               'RSC Adv.'
_journal_page_first              18650
_journal_paper_doi               10.1039/C7RA00337D
_journal_volume                  7
_journal_year                    2017
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C14 H14 O7 Zn'
_chemical_formula_sum            'C14 H14 O7 Zn'
_chemical_formula_weight         359.64
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-01-09 deposited with the CCDC.
2017-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 96.636(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   6.045(5)
_cell_length_b                   7.363(5)
_cell_length_c                   15.846(5)
_cell_measurement_reflns_used    1193
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6388
_cell_measurement_theta_min      3.0483
_cell_volume                     700.6(8)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2471
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.786
_exptl_absorpt_correction_T_max  0.793
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs(Sheldrick,1996)
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip
_exptl_crystal_F_000             368.0
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2464
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0428
_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)+(0.0924P)²+0.4804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1271
_reflns_number_gt                1812
_reflns_number_total             2464
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra00337d2.cif
_cod_data_source_block           4-708
_cod_original_sg_symbol_Hall     'P 2yb '
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7227946
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
C1 C 0.2696(10) 0.2327(9) 1.1941(3) 0.0257(13) Uani 1 1 d .
C2 C 0.0550(10) 0.1587(10) 1.1752(4) 0.0291(14) Uani 1 1 d .
H2 H -0.0332 0.1355 1.2184 0.035 Uiso 1 1 calc R
C3 C -0.0221(10) 0.1213(10) 1.0922(4) 0.0284(14) Uani 1 1 d .
H3 H -0.1622 0.0697 1.0789 0.034 Uiso 1 1 calc R
C4 C 0.1103(9) 0.1608(8) 1.0268(3) 0.0206(12) Uani 1 1 d .
C5 C 0.3269(9) 0.2338(8) 1.0473(3) 0.0199(11) Uani 1 1 d .
C6 C 0.4033(10) 0.2716(9) 1.1329(3) 0.0246(13) Uani 1 1 d .
H6 H 0.5434 0.3224 1.1475 0.029 Uiso 1 1 calc R
C7 C 0.4577(10) 0.2686(10) 0.9798(4) 0.0291(14) Uani 1 1 d .
H7 H 0.5985 0.3199 0.9918 0.035 Uiso 1 1 calc R
C8 C 0.3793(10) 0.2277(10) 0.8976(4) 0.0262(13) Uani 1 1 d .
H8 H 0.4700 0.2444 0.8547 0.031 Uiso 1 1 calc R
C9 C 0.1606(10) 0.1602(9) 0.8778(3) 0.0246(13) Uani 1 1 d .
C10 C 0.0311(10) 0.1292(9) 0.9404(3) 0.0244(13) Uani 1 1 d .
H10 H -0.1132 0.0861 0.9264 0.029 Uiso 1 1 calc R
C11 C 0.0699(11) 0.1181(10) 0.7879(4) 0.0308(14) Uani 1 1 d .
C12 C -0.3610(11) -0.3713(10) 0.6611(3) 0.0289(13) Uani 1 1 d .
H12 H -0.2912 -0.4798 0.6883 0.035 Uiso 1 1 calc R
C13 C -0.2397(11) -0.3185(9) 0.5857(4) 0.0258(14) Uani 1 1 d .
C14 C -0.6030(13) -0.4084(13) 0.6345(5) 0.056(3) Uani 1 1 d .
H14A H -0.6743 -0.4411 0.6835 0.084 Uiso 1 1 calc R
H14B H -0.6174 -0.5064 0.5943 0.084 Uiso 1 1 calc R
H14C H -0.6723 -0.3015 0.6088 0.084 Uiso 1 1 calc R
O1 O 0.1873(8) 0.0497(15) 0.7369(3) 0.0581(14) Uani 1 1 d .
O2 O -0.1371(8) 0.1376(8) 0.7683(3) 0.0365(11) Uani 1 1 d .
O3 O -0.5298(8) 0.1168(8) 0.6262(3) 0.0398(13) Uani 1 1 d .
H310 H -0.6370 0.1877 0.6095 0.048 Uiso 1 1 d R
H320 H -0.5725 0.0481 0.6643 0.048 Uiso 1 1 d R
O4 O -0.0938(10) 0.2182(8) 0.5713(4) 0.0466(15) Uani 1 1 d .
H410 H -0.1514 0.1537 0.5300 0.056 Uiso 1 1 d R
H420 H -0.1038 0.3287 0.5558 0.056 Uiso 1 1 d R
O5 O -0.3426(8) -0.2224(6) 0.7211(2) 0.0329(11) Uani 1 1 d .
O6 O -0.1642(10) -0.1613(8) 0.5793(4) 0.0402(13) Uani 1 1 d .
O7 O -0.2247(8) -0.4354(8) 0.5307(2) 0.0398(11) Uani 1 1 d .
Zn1 Zn -0.21390(9) 0.04551(11) 0.65377(3) 0.0247(2) Uani 1 1 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'
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'
Zn Zn 0.2839 1.4301 '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
C6 C1 O5 119.0(5) . 2_557
C6 C1 C2 122.6(5) . .
O5 C1 C2 118.4(5) 2_557 .
C3 C2 C1 119.0(5) . .
C2 C3 C4 120.3(6) . .
C3 C4 C10 121.3(5) . .
C3 C4 C5 119.9(5) . .
C10 C4 C5 118.9(5) . .
C6 C5 C4 119.0(5) . .
C6 C5 C7 122.6(5) . .
C4 C5 C7 118.4(5) . .
C1 C6 C5 119.2(5) . .
C8 C7 C5 120.9(6) . .
C7 C8 C9 120.1(5) . .
C10 C9 C8 120.2(5) . .
C10 C9 C11 118.9(6) . .
C8 C9 C11 120.9(5) . .
C9 C10 C4 121.4(6) . .
O1 C11 O2 120.6(6) . .
O1 C11 C9 121.9(6) . .
O2 C11 C9 117.1(5) . .
O5 C12 C14 108.7(6) . .
O5 C12 C13 108.4(6) . .
C14 C12 C13 111.7(5) . .
O7 C13 O6 122.0(6) . .
O7 C13 C12 117.1(6) . .
O6 C13 C12 120.8(6) . .
C11 O2 Zn1 108.3(4) . .
C1 O5 C12 116.3(5) 2_547 .
C1 O5 Zn1 122.2(4) 2_547 .
C12 O5 Zn1 109.4(3) . .
C13 O6 Zn1 125.7(4) . .
O2 Zn1 O6 142.4(3) . .
O2 Zn1 O3 103.5(2) . .
O6 Zn1 O3 106.4(2) . .
O2 Zn1 O4 108.7(3) . .
O6 Zn1 O4 90.5(2) . .
O3 Zn1 O4 95.8(2) . .
O2 Zn1 O5 85.79(18) . .
O6 Zn1 O5 73.3(2) . .
O3 Zn1 O5 87.8(2) . .
O4 Zn1 O5 163.7(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.362(8) .
C1 O5 1.404(7) 2_557
C1 C2 1.407(9) .
C2 C3 1.373(8) .
C3 C4 1.410(8) .
C4 C10 1.417(7) .
C4 C5 1.418(8) .
C5 C6 1.410(8) .
C5 C7 1.425(8) .
C7 C8 1.367(8) .
C8 C9 1.413(9) .
C9 C10 1.352(8) .
C9 C11 1.498(8) .
C11 O1 1.243(8) .
C11 O2 1.262(8) .
C12 O5 1.448(8) .
C12 C14 1.500(10) .
C12 C13 1.523(8) .
C13 O7 1.235(8) .
C13 O6 1.253(9) .
O2 Zn1 1.942(4) .
O3 Zn1 1.980(5) .
O4 Zn1 2.017(5) .
O5 C1 1.404(7) 2_547
O5 Zn1 2.414(5) .
O6 Zn1 1.970(6) .
