#------------------------------------------------------------------------------
#$Date: 2017-03-29 08:14:07 +0300 (Wed, 29 Mar 2017) $
#$Revision: 194576 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/79/7227944.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_7227944
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         'C16 H14 O6 Zn'
_chemical_formula_sum            'C16 H14 O6 Zn'
_chemical_formula_weight         367.64
_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                90.00
_cell_angle_beta                 97.98(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.6961(11)
_cell_length_b                   7.8959(16)
_cell_length_c                   15.870(3)
_cell_measurement_reflns_used    6240
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      3.61
_cell_volume                     706.9(2)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scan'
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5257
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.768
_exptl_absorpt_correction_T_max  0.6337
_exptl_absorpt_correction_T_min  0.5493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.013(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2414
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0274
_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)+(0.0319P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0627
_reflns_number_gt                2268
_reflns_number_total             2414
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra00337d2.cif
_cod_data_source_block           2-229
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7227944
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 1.0554(5) 0.0885(6) 0.21842(16) 0.0248(6) Uani 1 1 d .
C2 C 0.8532(6) 0.1830(4) 0.1966(2) 0.0304(8) Uani 1 1 d .
H2 H 0.7940 0.2483 0.2376 0.036 Uiso 1 1 calc R
C3 C 0.7380(7) 0.1815(4) 0.1145(2) 0.0294(7) Uani 1 1 d .
H3 H 0.6003 0.2449 0.1014 0.035 Uiso 1 1 calc R
C4 C 0.8218(5) 0.0872(6) 0.05000(16) 0.0222(5) Uani 1 1 d .
C5 C 1.0285(6) -0.0049(4) 0.07360(19) 0.0277(7) Uani 1 1 d .
H5 H 1.0907 -0.0679 0.0324 0.033 Uiso 1 1 calc R
C6 C 1.1452(6) -0.0062(4) 0.1560(2) 0.0299(7) Uani 1 1 d .
H6 H 1.2825 -0.0699 0.1697 0.036 Uiso 1 1 calc R
C7 C 0.6948(5) 0.0867(6) -0.03838(15) 0.0208(5) Uani 1 1 d .
C8 C 0.4779(6) 0.1683(5) -0.0592(2) 0.0322(8) Uani 1 1 d .
H8 H 0.4123 0.2262 -0.0171 0.039 Uiso 1 1 calc R
C9 C 0.3579(6) 0.1654(4) -0.1410(2) 0.0312(8) Uani 1 1 d .
H9 H 0.2131 0.2209 -0.1529 0.037 Uiso 1 1 calc R
C10 C 0.4500(5) 0.0809(6) -0.20573(16) 0.0217(5) Uani 1 1 d .
C11 C 0.6667(6) 0.0000(4) -0.1865(2) 0.0292(7) Uani 1 1 d .
H11 H 0.7316 -0.0572 -0.2290 0.035 Uiso 1 1 calc R
C12 C 0.7868(6) 0.0036(4) -0.1050(2) 0.0278(7) Uani 1 1 d .
H12 H 0.9328 -0.0504 -0.0937 0.033 Uiso 1 1 calc R
C13 C 1.1812(5) -0.0542(3) 0.42892(18) 0.0183(6) Uani 1 1 d .
C14 C 1.2729(6) -0.0440(3) 0.34337(19) 0.0216(7) Uani 1 1 d .
H14 H 1.2290 -0.1463 0.3099 0.026 Uiso 1 1 calc R
C15 C 1.5375(7) -0.0231(5) 0.3575(3) 0.0413(9) Uani 1 1 d .
H15A H 1.5773 0.0836 0.3848 0.062 Uiso 1 1 calc R
H15B H 1.5967 -0.0262 0.3038 0.062 Uiso 1 1 calc R
H15C H 1.6076 -0.1133 0.3930 0.062 Uiso 1 1 calc R
C16 C 0.3115(5) 0.0726(5) -0.29201(18) 0.0256(6) Uani 1 1 d .
Zn1 Zn 1.01332(6) 0.08447(5) 0.573396(17) 0.02221(11) Uani 1 1 d .
O1 O 1.1535(5) -0.1956(2) 0.46201(14) 0.0292(6) Uani 1 1 d .
O2 O 1.1481(3) 0.0831(4) 0.46551(11) 0.0273(4) Uani 1 1 d .
O3 O 1.1615(4) 0.1030(3) 0.30094(13) 0.0355(6) Uani 1 1 d .
O4 O 0.3849(5) -0.0069(3) -0.35172(15) 0.0409(6) Uani 1 1 d .
O5 O 0.1129(4) 0.1453(3) -0.30503(16) 0.0366(6) Uani 1 1 d .
O6 O 0.7641(4) -0.0858(3) 0.57524(16) 0.0342(6) Uani 1 1 d .
H61 H 0.6513 -0.0761 0.6052 0.051 Uiso 1 1 d R
H62 H 0.7922 -0.1875 0.5632 0.051 Uiso 1 1 d 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'
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'
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
O3 C1 C2 116.0(3) . .
O3 C1 C6 124.6(3) . .
C2 C1 C6 119.3(3) . .
C3 C2 C1 120.4(3) . .
C3 C2 H2 119.8 . .
C1 C2 H2 119.8 . .
C2 C3 C4 122.0(3) . .
C2 C3 H3 119.0 . .
C4 C3 H3 119.0 . .
C5 C4 C3 116.2(3) . .
C5 C4 C7 122.4(3) . .
C3 C4 C7 121.4(3) . .
C6 C5 C4 122.5(3) . .
C6 C5 H5 118.8 . .
C4 C5 H5 118.8 . .
C5 C6 C1 119.5(3) . .
C5 C6 H6 120.2 . .
C1 C6 H6 120.2 . .
C8 C7 C12 116.6(3) . .
C8 C7 C4 121.5(3) . .
C12 C7 C4 121.9(3) . .
C9 C8 C7 121.5(3) . .
C9 C8 H8 119.2 . .
C7 C8 H8 119.2 . .
C8 C9 C10 121.0(3) . .
C8 C9 H9 119.5 . .
C10 C9 H9 119.5 . .
C11 C10 C9 118.4(3) . .
C11 C10 C16 121.7(3) . .
C9 C10 C16 119.8(3) . .
C12 C11 C10 120.6(3) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C11 C12 C7 121.9(3) . .
C11 C12 H12 119.1 . .
C7 C12 H12 119.1 . .
O1 C13 O2 122.7(3) . .
O1 C13 C14 120.0(2) . .
O2 C13 C14 117.3(2) . .
O3 C14 C15 110.4(3) . .
O3 C14 C13 106.0(2) . .
C15 C14 C13 109.5(3) . .
O3 C14 H14 110.3 . .
C15 C14 H14 110.3 . .
C13 C14 H14 110.3 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O4 C16 O5 119.3(3) . .
O4 C16 C10 121.9(3) . .
O5 C16 C10 118.8(3) . .
O4 C16 Zn1 68.74(18) . 1_454
O5 C16 Zn1 50.55(15) . 1_454
C10 C16 Zn1 169.2(2) . 1_454
O6 Zn1 O2 112.32(11) . .
O6 Zn1 O5 105.09(11) . 1_656
O2 Zn1 O5 138.54(10) . 1_656
O6 Zn1 O1 106.26(11) . 2_756
O2 Zn1 O1 89.32(10) . 2_756
O5 Zn1 O1 97.00(9) 1_656 2_756
O6 Zn1 O4 112.27(10) . 1_656
O2 Zn1 O4 90.31(9) . 1_656
O5 Zn1 O4 58.53(9) 1_656 1_656
O1 Zn1 O4 138.35(10) 2_756 1_656
O6 Zn1 C16 111.33(11) . 1_656
O2 Zn1 C16 115.76(9) . 1_656
O5 Zn1 C16 29.21(10) 1_656 1_656
O1 Zn1 C16 119.95(11) 2_756 1_656
O4 Zn1 C16 29.31(10) 1_656 1_656
C13 O1 Zn1 136.9(2) . 2_746
C13 O2 Zn1 120.5(2) . .
C1 O3 C14 119.1(3) . .
C16 O4 Zn1 81.95(19) . 1_454
C16 O5 Zn1 100.2(2) . 1_454
Zn1 O6 H61 123.4 . .
Zn1 O6 H62 119.2 . .
H61 O6 H62 113.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O3 1.369(3) .
C1 C2 1.375(5) .
C1 C6 1.394(5) .
C2 C3 1.374(5) .
C2 H2 0.9300 .
C3 C4 1.402(4) .
C3 H3 0.9300 .
C4 C5 1.390(5) .
C4 C7 1.486(4) .
C5 C6 1.382(5) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.393(5) .
C7 C12 1.406(4) .
C8 C9 1.381(5) .
C8 H8 0.9300 .
C9 C10 1.387(5) .
C9 H9 0.9300 .
C10 C11 1.386(5) .
C10 C16 1.484(4) .
C11 C12 1.377(5) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 O1 1.253(3) .
C13 O2 1.257(4) .
C13 C14 1.523(4) .
C14 O3 1.444(4) .
C14 C15 1.502(5) .
C14 H14 0.9800 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 O4 1.256(4) .
C16 O5 1.259(4) .
C16 Zn1 2.539(3) 1_454
Zn1 O6 1.958(2) .
Zn1 O2 1.9713(17) .
Zn1 O5 1.993(2) 1_656
Zn1 O1 2.021(2) 2_756
Zn1 O4 2.390(3) 1_656
Zn1 C16 2.539(3) 1_656
O1 Zn1 2.021(2) 2_746
O4 Zn1 2.390(3) 1_454
O5 Zn1 1.993(2) 1_454
O6 H61 0.8543 .
O6 H62 0.8465 .
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
O6 H61 O4 0.85 1.83 2.664(4) 163.8 1_556
O6 H62 O2 0.85 1.91 2.756(4) 179.1 2_746
