#------------------------------------------------------------------------------
#$Date: 2020-01-17 07:17:46 +0200 (Fri, 17 Jan 2020) $
#$Revision: 246949 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/19/2021960.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_2021960
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)]'
_chemical_formula_moiety         'C24 H22 N4 O5 Zn'
_chemical_formula_sum            'C24 H22 N4 O5 Zn'
_chemical_formula_weight         511.82
_chemical_name_systematic
Poly[[μ-1,3-bis(2-methyl-1H-imidazol-1-yl)benzene][μ-(S)-4-(1-carboxylatoethoxy)benzoato]zinc(II)]
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 112.456(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0631(8)
_cell_length_b                   11.8412(7)
_cell_length_c                   11.6382(10)
_cell_measurement_reflns_used    5842
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.7800
_cell_measurement_theta_min      3.9010
_cell_volume                     1154.28(18)
_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
;
ShelXL (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.894
_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  0.0405
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12526
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.245
_diffrn_reflns_theta_min         3.789
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.107
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.293
_refine_ls_abs_structure_details
;
Flack x determined using 2014 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack   0.003(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5673
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0360P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                5031
_reflns_number_total             5673
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jx3053sup1.cif
_cod_data_source_block           2-L
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2021960
_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   0.852
_shelx_estimated_absorpt_t_max   0.897
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 0.85708(3) 0.88907(3) 1.09586(3) 0.03087(9) Uani d 1
N N1 0.7886(3) 0.90974(19) 0.9114(2) 0.0354(6) Uani d 1
O O3 0.8012(3) 0.24398(17) 1.3363(2) 0.0478(6) Uani d 1
O O1 0.7395(3) -0.0119(2) 1.1625(3) 0.0504(6) Uani d 1
O O4 0.8516(3) 0.73831(19) 1.1595(2) 0.0479(6) Uani d 1
O O5 0.5935(3) 0.7135(2) 1.0510(3) 0.0547(6) Uani d 1
N N2 0.7128(3) 0.8826(3) 0.71044(19) 0.0341(4) Uani d 1
N N4 0.0995(3) 0.8927(3) 0.1581(2) 0.0378(5) Uani d 1
N N3 0.3470(3) 0.8496(2) 0.2766(2) 0.0372(6) Uani d 1
C C8 0.8802(4) 0.5311(2) 1.2763(3) 0.0354(6) Uani d 1
H H8 0.962002 0.583432 1.310142 0.042 Uiso calc 1
C C7 0.7426(3) 0.5620(2) 1.1749(3) 0.0313(6) Uani d 1
C C10 0.7238(4) 0.6798(3) 1.1236(3) 0.0367(6) Uani d 1
C C6 0.6248(4) 0.4821(3) 1.1233(3) 0.0377(6) Uani d 1
H H6 0.532931 0.501915 1.055807 0.045 Uiso calc 1
C C20 0.5285(3) 0.8639(2) 0.4957(3) 0.0332(7) Uani d 1
H H20 0.465825 0.920858 0.508407 0.040 Uiso calc 1
C C13 0.7597(3) 0.8319(2) 0.8240(3) 0.0322(6) Uani d 1
C C11 0.7122(4) 0.9980(3) 0.7288(3) 0.0448(7) Uani d 1
H H11 0.684595 1.053725 0.667827 0.054 Uiso calc 1
C C4 0.7758(4) 0.3446(2) 1.2742(3) 0.0341(6) Uani d 1
C C19 0.4858(4) 0.8127(3) 0.3796(3) 0.0355(6) Uani d 1
C C12 0.7595(5) 1.0138(3) 0.8521(3) 0.0442(8) Uani d 1
H H12 0.770887 1.083428 0.891509 0.053 Uiso calc 1
C C15 0.6672(4) 0.8280(2) 0.5923(3) 0.0331(6) Uani d 1
C C14 0.7726(5) 0.7081(3) 0.8456(4) 0.0468(8) Uani d 1
H H14A 0.876294 0.682787 0.852411 0.070 Uiso calc 1
H H14B 0.692121 0.670328 0.777256 0.070 Uiso calc 1
H H14C 0.757874 0.691004 0.921163 0.070 Uiso calc 1
C C9 0.8964(4) 0.4243(2) 1.3269(3) 0.0373(7) Uani d 1
H H9 0.987084 0.405480 1.395813 0.045 Uiso calc 1
C C24 0.1477(4) 0.8563(4) 0.3807(3) 0.0548(12) Uani d 1
H H24A 0.172802 0.924569 0.428911 0.082 Uiso calc 1
H H24B 0.203266 0.794085 0.431798 0.082 Uiso calc 1
H H24C 0.034740 0.842977 0.350696 0.082 Uiso calc 1
C C1 0.8001(4) 0.0828(3) 1.2059(3) 0.0396(7) Uani d 1
C C23 0.1977(3) 0.8678(3) 0.2732(3) 0.0355(7) Uani d 1
C C21 0.3419(4) 0.8653(4) 0.1567(3) 0.0524(11) Uani d 1
H H21 0.426570 0.858421 0.130609 0.063 Uiso calc 1
C C22 0.1898(3) 0.8925(5) 0.0859(3) 0.0474(7) Uani d 1
H H22 0.151636 0.908670 0.001344 0.057 Uiso calc 1
C C2 0.7127(4) 0.1447(2) 1.2755(4) 0.0433(8) Uani d 1
H H2 0.605732 0.166403 1.217639 0.052 Uiso calc 1
C C18 0.5785(4) 0.7275(3) 0.3603(3) 0.0447(7) Uani d 1
H H18 0.548406 0.693124 0.282865 0.054 Uiso calc 1
C C16 0.7633(4) 0.7439(3) 0.5739(3) 0.0410(7) Uani d 1
H H16 0.856807 0.721652 0.638363 0.049 Uiso calc 1
C C5 0.6404(4) 0.3721(3) 1.1700(3) 0.0410(7) Uani d 1
H H5 0.561952 0.318316 1.132368 0.049 Uiso calc 1
C C17 0.7166(4) 0.6938(3) 0.4574(4) 0.0470(8) Uani d 1
H H17 0.779074 0.636791 0.444391 0.056 Uiso calc 1
O O2 0.9116(5) 0.1261(3) 1.1897(5) 0.1081(17) Uani d 1
C C3 0.7006(10) 0.0728(4) 1.3796(6) 0.100(2) Uani d 1
H H3A 0.805896 0.055284 1.438225 0.150 Uiso calc 1
H H3B 0.644849 0.004096 1.345619 0.150 Uiso calc 1
H H3C 0.643493 0.113673 1.420804 0.150 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
N1 Zn1 N4 . 1_656 103.21(9)
O1 Zn1 N1 1_565 . 111.21(11)
O1 Zn1 O4 1_565 . 107.84(12)
O1 Zn1 N4 1_565 1_656 122.00(12)
O4 Zn1 N1 . . 118.51(10)
O4 Zn1 N4 . 1_656 93.74(13)
C13 N1 Zn1 . . 128.8(2)
C13 N1 C12 . . 107.0(3)
C12 N1 Zn1 . . 124.2(2)
C4 O3 C2 . . 120.0(3)
C1 O1 Zn1 . 1_545 118.4(2)
C10 O4 Zn1 . . 121.8(2)
C13 N2 C11 . . 107.7(3)
C13 N2 C15 . . 127.0(3)
C11 N2 C15 . . 125.3(3)
C23 N4 Zn1 . 1_454 124.79(19)
C23 N4 C22 . . 106.8(2)
C22 N4 Zn1 . 1_454 126.53(18)
C23 N3 C19 . . 128.2(2)
C23 N3 C21 . . 107.4(2)
C21 N3 C19 . . 124.2(3)
C7 C8 H8 . . 119.5
C9 C8 H8 . . 119.5
C9 C8 C7 . . 121.0(3)
C8 C7 C10 . . 120.5(3)
C6 C7 C8 . . 118.7(3)
C6 C7 C10 . . 120.8(3)
O4 C10 C7 . . 115.1(3)
O5 C10 O4 . . 124.3(3)
O5 C10 C7 . . 120.6(3)
C7 C6 H6 . . 119.2
C7 C6 C5 . . 121.5(3)
C5 C6 H6 . . 119.2
C19 C20 H20 . . 120.6
C19 C20 C15 . . 118.7(3)
C15 C20 H20 . . 120.6
N1 C13 N2 . . 109.6(3)
N1 C13 C14 . . 125.3(3)
N2 C13 C14 . . 125.1(3)
N2 C11 H11 . . 126.8
C12 C11 N2 . . 106.4(3)
C12 C11 H11 . . 126.8
O3 C4 C9 . . 114.3(3)
O3 C4 C5 . . 125.3(3)
C5 C4 C9 . . 120.3(3)
C20 C19 N3 . . 120.5(3)
C18 C19 N3 . . 118.6(3)
C18 C19 C20 . . 120.8(3)
N1 C12 H12 . . 125.4
C11 C12 N1 . . 109.3(3)
C11 C12 H12 . . 125.4
C20 C15 N2 . . 118.6(3)
C16 C15 N2 . . 120.2(3)
C16 C15 C20 . . 121.2(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
C8 C9 C4 . . 119.7(3)
C8 C9 H9 . . 120.2
C4 C9 H9 . . 120.2
H24A C24 H24B . . 109.5
H24A C24 H24C . . 109.5
H24B C24 H24C . . 109.5
C23 C24 H24A . . 109.5
C23 C24 H24B . . 109.5
C23 C24 H24C . . 109.5
O1 C1 C2 . . 113.9(3)
O2 C1 O1 . . 125.0(3)
O2 C1 C2 . . 121.0(3)
N4 C23 N3 . . 109.9(2)
N4 C23 C24 . . 124.4(3)
N3 C23 C24 . . 125.6(3)
N3 C21 H21 . . 126.9
C22 C21 N3 . . 106.2(3)
C22 C21 H21 . . 126.9
N4 C22 H22 . . 125.2
C21 C22 N4 . . 109.6(3)
C21 C22 H22 . . 125.2
O3 C2 C1 . . 110.4(3)
O3 C2 H2 . . 109.9
O3 C2 C3 . . 105.1(3)
C1 C2 H2 . . 109.9
C3 C2 C1 . . 111.5(3)
C3 C2 H2 . . 109.9
C19 C18 H18 . . 120.3
C19 C18 C17 . . 119.5(3)
C17 C18 H18 . . 120.3
C15 C16 H16 . . 120.7
C17 C16 C15 . . 118.7(3)
C17 C16 H16 . . 120.7
C6 C5 H5 . . 120.6
C4 C5 C6 . . 118.7(3)
C4 C5 H5 . . 120.6
C18 C17 C16 . . 121.1(3)
C18 C17 H17 . . 119.5
C16 C17 H17 . . 119.5
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 N1 . 2.010(2)
Zn1 O1 1_565 1.935(2)
Zn1 O4 . 1.941(2)
Zn1 N4 1_656 2.034(2)
N1 C13 . 1.322(4)
N1 C12 . 1.387(4)
O3 C4 . 1.366(4)
O3 C2 . 1.446(4)
O1 C1 . 1.265(4)
O4 C10 . 1.275(4)
O5 C10 . 1.227(4)
N2 C13 . 1.363(4)
N2 C11 . 1.383(5)
N2 C15 . 1.430(4)
N4 C23 . 1.328(4)
N4 C22 . 1.378(3)
N3 C19 . 1.435(4)
N3 C23 . 1.356(4)
N3 C21 . 1.391(4)
C8 H8 . 0.9300
C8 C7 . 1.399(4)
C8 C9 . 1.379(4)
C7 C10 . 1.501(4)
C7 C6 . 1.381(4)
C6 H6 . 0.9300
C6 C5 . 1.397(5)
C20 H20 . 0.9300
C20 C19 . 1.393(4)
C20 C15 . 1.394(4)
C13 C14 . 1.485(4)
C11 H11 . 0.9300
C11 C12 . 1.345(5)
C4 C9 . 1.396(4)
C4 C5 . 1.395(4)
C19 C18 . 1.385(5)
C12 H12 . 0.9300
C15 C16 . 1.392(4)
C14 H14A . 0.9600
C14 H14B . 0.9600
C14 H14C . 0.9600
C9 H9 . 0.9300
C24 H24A . 0.9600
C24 H24B . 0.9600
C24 H24C . 0.9600
C24 C23 . 1.491(4)
C1 C2 . 1.519(4)
C1 O2 . 1.210(4)
C21 H21 . 0.9300
C21 C22 . 1.347(4)
C22 H22 . 0.9300
C2 H2 . 0.9800
C2 C3 . 1.519(6)
C18 H18 . 0.9300
C18 C17 . 1.386(5)
C16 H16 . 0.9300
C16 C17 . 1.389(5)
C5 H5 . 0.9300
C17 H17 . 0.9300
C3 H3A . 0.9600
C3 H3B . 0.9600
C3 H3C . 0.9600

_cod_database_fobs_code 2021960
