#------------------------------------------------------------------------------
#$Date: 2020-01-17 07:17:46 +0200 (Fri, 17 Jan 2020) $
#$Revision: 246949 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/19/2021958.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2021958
loop_
_publ_author_name
'Xu, Zhong-Xuan'
'Chen, Guo-Guo'
'Li, Li-Feng'
_publ_section_title
;
 Temperature-induced solid-to-solid transformation in helical homochiral
 coordination polymers
;
_journal_coeditor_code           JX3053
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620000182
_journal_volume                  76
_journal_year                    2020
_chemical_absolute_configuration rm
_chemical_formula_iupac          '[Zn (C10 H8 O5) (C14 H14 N4)], H2 O'
_chemical_formula_moiety         'C24 H22 N4 O5 Zn, H2 O'
_chemical_formula_sum            'C24 H24 N4 O6 Zn'
_chemical_formula_weight         529.84
_chemical_name_systematic
'Poly[[[μ-1,3-bis(2-methyl-1H-imidazol-1-yl)benzene][μ-(S)-4-(1-carboxylatoethoxy)benzoato]zinc(II)] monohydrate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 104.514(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.2880(4)
_cell_length_b                   14.3767(7)
_cell_length_c                   10.2288(6)
_cell_measurement_reflns_used    8441
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.8380
_cell_measurement_theta_min      3.9210
_cell_volume                     1179.91(11)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
olex2.refine (Bourhis et al., 2015)
;
_computing_structure_solution
;
olex2.solve (Bourhis et al.,  2015)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro (Kappa single)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19699
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.196
_diffrn_reflns_theta_min         3.806
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description       needle
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.214
_refine_ls_abs_structure_details
;
Flack x determined using 2428 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack   -0.001(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         6194
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0459P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                5693
_reflns_number_total             6194
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jx3053sup1.cif
_cod_data_source_block           1-L
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2021958
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.736
_shelx_estimated_absorpt_t_max   0.899
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Zn Zn1 0.51793(3) 0.74584(2) 0.59921(3) 0.02583(9) Uani d 1
O O4 0.3271(3) 0.67670(18) 0.4913(2) 0.0396(5) Uani d 1
N N4 1.3900(3) 0.27523(16) 0.5652(2) 0.0286(5) Uani d 1
O O3 -0.3244(3) 0.47615(16) 0.1553(2) 0.0358(5) Uani d 1
O O5 0.2201(3) 0.6331(2) 0.6615(2) 0.0479(6) Uani d 1
N N2 0.8508(3) 0.54199(15) 0.7928(2) 0.0261(4) Uani d 1
N N3 1.2466(3) 0.30978(17) 0.7128(2) 0.0289(5) Uani d 1
N N1 0.6837(3) 0.66032(16) 0.7219(2) 0.0268(4) Uani d 1
C C13 0.6972(3) 0.56792(19) 0.7187(3) 0.0260(5) Uani d 1
O O1 -0.4270(3) 0.34784(17) 0.3121(3) 0.0467(6) Uani d 1
C C23 1.2460(3) 0.30886(18) 0.5804(3) 0.0267(5) Uani d 1
C C24 1.1000(4) 0.3374(2) 0.4698(3) 0.0338(6) Uani d 1
H H24A 1.069737 0.400239 0.484539 0.051 Uiso calc 1
H H24B 1.007604 0.296878 0.468987 0.051 Uiso calc 1
H H24C 1.128620 0.333303 0.384671 0.051 Uiso calc 1
C C11 0.8337(4) 0.69346(19) 0.8015(3) 0.0314(6) Uani d 1
H H11 0.858932 0.755668 0.821801 0.038 Uiso calc 1
C C18 1.0489(4) 0.2708(2) 0.8434(3) 0.0343(6) Uani d 1
H H18 1.094039 0.211256 0.855355 0.041 Uiso calc 1
C C10 0.2150(3) 0.63880(19) 0.5398(3) 0.0290(5) Uani d 1
C C14 0.5687(4) 0.5007(2) 0.6464(3) 0.0377(6) Uani d 1
H H14A 0.622145 0.449918 0.613023 0.057 Uiso calc 1
H H14B 0.493857 0.531482 0.572132 0.057 Uiso calc 1
H H14C 0.507225 0.477357 0.707481 0.057 Uiso calc 1
C C19 1.1116(3) 0.33627(19) 0.7707(3) 0.0270(5) Uani d 1
C C7 0.0706(3) 0.59693(18) 0.4381(3) 0.0253(5) Uani d 1
C C2 -0.4930(3) 0.4819(2) 0.1681(3) 0.0340(6) Uani d 1
H H2 -0.507837 0.541491 0.210263 0.041 Uiso calc 1
C C12 0.9374(4) 0.6209(2) 0.8448(3) 0.0322(6) Uani d 1
H H12 1.045714 0.623745 0.899022 0.039 Uiso calc 1
C C9 -0.0443(4) 0.5212(2) 0.2242(3) 0.0308(6) Uani d 1
H H9 -0.030080 0.496758 0.143611 0.037 Uiso calc 1
C C4 -0.1995(3) 0.51568(19) 0.2538(3) 0.0276(5) Uani d 1
C C22 1.4847(3) 0.2532(3) 0.6940(3) 0.0331(6) Uani d 1
H H22 1.592010 0.228731 0.713874 0.040 Uiso calc 1
C C6 -0.0835(3) 0.5887(2) 0.4678(3) 0.0296(5) Uani d 1
H H6 -0.096250 0.610150 0.550386 0.035 Uiso calc 1
O O1W 0.3209(5) 0.7408(4) 0.9013(3) 0.0882(12) Uani d 1
H H1WA 0.306104 0.696865 0.843916 0.132 Uiso d 1
H H1WB 0.359603 0.785233 0.863601 0.132 Uiso d 1
C C5 -0.2188(3) 0.5491(2) 0.3768(3) 0.0316(6) Uani d 1
H H5 -0.321433 0.544877 0.397667 0.038 Uiso calc 1
C C16 0.8513(4) 0.3838(2) 0.8826(3) 0.0327(6) Uani d 1
H H16 0.764199 0.400080 0.920399 0.039 Uiso calc 1
O O2 -0.6857(4) 0.3961(3) 0.2546(5) 0.0851(13) Uani d 1
C C15 0.9167(3) 0.44873(18) 0.8095(3) 0.0254(5) Uani d 1
C C8 0.0881(3) 0.5629(2) 0.3142(3) 0.0301(5) Uani d 1
H H8 0.190045 0.568381 0.292278 0.036 Uiso calc 1
C C17 0.9166(4) 0.2949(2) 0.8989(3) 0.0374(6) Uani d 1
H H17 0.872383 0.250961 0.946893 0.045 Uiso calc 1
C C20 1.0485(3) 0.42678(19) 0.7534(3) 0.0262(5) Uani d 1
H H20 1.093109 0.470911 0.705967 0.031 Uiso calc 1
C C1 -0.5380(4) 0.4033(2) 0.2527(4) 0.0397(7) Uani d 1
C C21 1.3978(4) 0.2727(2) 0.7856(3) 0.0363(7) Uani d 1
H H21 1.431668 0.263246 0.878372 0.044 Uiso calc 1
C C3 -0.6027(5) 0.4809(4) 0.0251(5) 0.0694(13) Uani d 1
H H3A -0.583284 0.536225 -0.021244 0.104 Uiso calc 1
H H3B -0.717673 0.478495 0.027578 0.104 Uiso calc 1
H H3C -0.576677 0.427252 -0.021700 0.104 Uiso calc 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O4 Zn1 N4 . 2_756 93.20(9)
O4 Zn1 N1 . . 111.57(10)
O4 Zn1 O1 . 2_556 106.81(10)
N1 Zn1 N4 . 2_756 107.32(9)
O1 Zn1 N4 2_556 2_756 119.11(11)
O1 Zn1 N1 2_556 . 116.40(10)
C10 O4 Zn1 . . 124.0(2)
C23 N4 Zn1 . 2_746 134.16(19)
C23 N4 C22 . . 106.3(2)
C22 N4 Zn1 . 2_746 119.40(18)
C4 O3 C2 . . 118.7(2)
C13 N2 C12 . . 108.3(2)
C13 N2 C15 . . 126.5(2)
C12 N2 C15 . . 125.1(2)
C23 N3 C19 . . 127.2(2)
C23 N3 C21 . . 107.9(2)
C21 N3 C19 . . 124.6(2)
C13 N1 Zn1 . . 129.56(18)
C13 N1 C11 . . 106.7(2)
C11 N1 Zn1 . . 121.55(18)
N2 C13 C14 . . 123.5(2)
N1 C13 N2 . . 109.4(2)
N1 C13 C14 . . 127.1(2)
C1 O1 Zn1 . 2_546 112.2(2)
N4 C23 N3 . . 110.0(2)
N4 C23 C24 . . 126.2(3)
N3 C23 C24 . . 123.7(2)
C23 C24 H24A . . 109.5
C23 C24 H24B . . 109.5
C23 C24 H24C . . 109.5
H24A C24 H24B . . 109.5
H24A C24 H24C . . 109.5
H24B C24 H24C . . 109.5
N1 C11 H11 . . 125.4
C12 C11 N1 . . 109.2(2)
C12 C11 H11 . . 125.4
C19 C18 H18 . . 120.4
C19 C18 C17 . . 119.3(3)
C17 C18 H18 . . 120.4
O4 C10 C7 . . 115.6(3)
O5 C10 O4 . . 125.0(3)
O5 C10 C7 . . 119.4(3)
C13 C14 H14A . . 109.5
C13 C14 H14B . . 109.5
C13 C14 H14C . . 109.5
H14A C14 H14B . . 109.5
H14A C14 H14C . . 109.5
H14B C14 H14C . . 109.5
C18 C19 N3 . . 118.5(2)
C18 C19 C20 . . 121.6(3)
C20 C19 N3 . . 119.9(2)
C6 C7 C10 . . 120.0(2)
C6 C7 C8 . . 118.5(2)
C8 C7 C10 . . 121.5(2)
O3 C2 H2 . . 108.8
O3 C2 C1 . . 113.0(2)
O3 C2 C3 . . 105.8(3)
C1 C2 H2 . . 108.8
C3 C2 H2 . . 108.8
C3 C2 C1 . . 111.5(3)
N2 C12 H12 . . 126.8
C11 C12 N2 . . 106.4(2)
C11 C12 H12 . . 126.8
C4 C9 H9 . . 119.9
C8 C9 H9 . . 119.9
C8 C9 C4 . . 120.1(3)
O3 C4 C9 . . 115.5(2)
O3 C4 C5 . . 124.7(2)
C5 C4 C9 . . 119.8(3)
N4 C22 H22 . . 125.1
C21 C22 N4 . . 109.8(2)
C21 C22 H22 . . 125.1
C7 C6 H6 . . 119.3
C5 C6 C7 . . 121.4(3)
C5 C6 H6 . . 119.3
H1WA O1W H1WB . . 104.5
C4 C5 H5 . . 120.3
C6 C5 C4 . . 119.4(2)
C6 C5 H5 . . 120.3
C15 C16 H16 . . 120.2
C17 C16 H16 . . 120.2
C17 C16 C15 . . 119.5(3)
C16 C15 N2 . . 120.1(2)
C16 C15 C20 . . 121.5(2)
C20 C15 N2 . . 118.4(2)
C7 C8 H8 . . 119.7
C9 C8 C7 . . 120.7(2)
C9 C8 H8 . . 119.7
C18 C17 H17 . . 119.9
C16 C17 C18 . . 120.2(3)
C16 C17 H17 . . 119.9
C19 C20 H20 . . 121.1
C15 C20 C19 . . 117.8(2)
C15 C20 H20 . . 121.1
O1 C1 C2 . . 119.5(3)
O2 C1 O1 . . 123.4(4)
O2 C1 C2 . . 117.1(3)
N3 C21 H21 . . 127.0
C22 C21 N3 . . 105.9(3)
C22 C21 H21 . . 127.0
C2 C3 H3A . . 109.5
C2 C3 H3B . . 109.5
C2 C3 H3C . . 109.5
H3A C3 H3B . . 109.5
H3A C3 H3C . . 109.5
H3B C3 H3C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Zn1 O4 . 1.958(2)
Zn1 N4 2_756 2.057(2)
Zn1 N1 . 2.027(2)
Zn1 O1 2_556 1.971(2)
O4 C10 . 1.280(4)
N4 C23 . 1.333(3)
N4 C22 . 1.390(4)
O3 C2 . 1.439(4)
O3 C4 . 1.374(3)
O5 C10 . 1.237(4)
N2 C13 . 1.360(4)
N2 C12 . 1.376(4)
N2 C15 . 1.442(3)
N3 C23 . 1.353(4)
N3 C19 . 1.442(3)
N3 C21 . 1.393(4)
N1 C13 . 1.334(4)
N1 C11 . 1.388(4)
C13 C14 . 1.490(4)
O1 C1 . 1.254(4)
C23 C24 . 1.492(4)
C24 H24A . 0.9600
C24 H24B . 0.9600
C24 H24C . 0.9600
C11 H11 . 0.9300
C11 C12 . 1.354(4)
C18 H18 . 0.9300
C18 C19 . 1.379(4)
C18 C17 . 1.399(5)
C10 C7 . 1.501(4)
C14 H14A . 0.9600
C14 H14B . 0.9600
C14 H14C . 0.9600
C19 C20 . 1.397(4)
C7 C6 . 1.390(4)
C7 C8 . 1.400(4)
C2 H2 . 0.9800
C2 C1 . 1.526(4)
C2 C3 . 1.517(5)
C12 H12 . 0.9300
C9 H9 . 0.9300
C9 C4 . 1.396(4)
C9 C8 . 1.380(4)
C4 C5 . 1.392(4)
C22 H22 . 0.9300
C22 C21 . 1.347(4)
C6 H6 . 0.9300
C6 C5 . 1.387(4)
O1W H1WA . 0.8501
O1W H1WB . 0.8498
C5 H5 . 0.9300
C16 H16 . 0.9300
C16 C15 . 1.389(4)
C16 C17 . 1.382(4)
O2 C1 . 1.233(4)
C15 C20 . 1.391(4)
C8 H8 . 0.9300
C17 H17 . 0.9300
C20 H20 . 0.9300
C21 H21 . 0.9300
C3 H3A . 0.9600
C3 H3B . 0.9600
C3 H3C . 0.9600

_cod_database_fobs_code 2021958
