#------------------------------------------------------------------------------
#$Date: 2020-01-17 07:17:46 +0200 (Fri, 17 Jan 2020) $
#$Revision: 246949 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/19/2021961.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_2021961
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-(R)-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                 112.441(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0571(6)
_cell_length_b                   11.8439(6)
_cell_length_c                   11.6393(7)
_cell_measurement_reflns_used    7631
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.0720
_cell_measurement_theta_min      4.0040
_cell_volume                     1154.01(14)
_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
;
SHELXT (Sheldrick, 2015)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.908
_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  0.0249
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_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            13923
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.232
_diffrn_reflns_theta_min         3.610
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82668
_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          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.208
_refine_ls_abs_structure_details
;
Flack x determined using 2321 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack   -0.010(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5843
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0265
_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)+(0.0458P)²+0.0091P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0703
_reflns_number_gt                5479
_reflns_number_total             5843
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jx3053sup1.cif
_cod_data_source_block           2-D
_cod_original_cell_volume        1154.01(13)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2021961
_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   0.809
_shelx_estimated_absorpt_t_max   0.809
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 0.14333(3) 0.82617(2) -0.09573(2) 0.02945(8) Uani d 1
O O4 0.1480(3) -0.02288(17) -0.1597(2) 0.0459(5) Uani d 1
N N1 0.2120(2) 0.80530(17) 0.08906(17) 0.0339(5) Uani d 1
O O1 0.2605(2) 0.72742(17) -0.1628(2) 0.0479(5) Uani d 1
O O3 0.1988(3) 0.47126(15) -0.33648(19) 0.0464(5) Uani d 1
N N4 0.9002(2) 0.8222(3) 0.84149(16) 0.0355(4) Uani d 1
O O5 0.4068(3) 0.0020(2) -0.0510(2) 0.0530(5) Uani d 1
N N2 0.2880(2) 0.8323(2) 0.28963(15) 0.0326(4) Uani d 1
N N3 0.6531(2) 0.8655(2) 0.72319(17) 0.0360(5) Uani d 1
C C10 0.2762(3) 0.0355(2) -0.1235(2) 0.0348(5) Uani d 1
C C20 0.4716(3) 0.8511(2) 0.5045(2) 0.0317(5) Uani d 1
H H20 0.534121 0.793870 0.491951 0.038 Uiso calc 1
C C11 0.2407(4) 0.7011(2) 0.1479(3) 0.0421(6) Uani d 1
H H11 0.229301 0.631469 0.108436 0.050 Uiso calc 1
C C7 0.2572(3) 0.1535(2) -0.1753(2) 0.0297(4) Uani d 1
C C24 0.8529(3) 0.8586(4) 0.6197(2) 0.0532(10) Uani d 1
H H24A 0.965234 0.874447 0.649571 0.080 Uiso calc 1
H H24B 0.794626 0.919081 0.566932 0.080 Uiso calc 1
H H24C 0.831059 0.789323 0.573312 0.080 Uiso calc 1
C C15 0.3330(3) 0.8871(2) 0.4079(2) 0.0315(5) Uani d 1
C C6 0.3753(3) 0.2336(2) -0.1233(2) 0.0368(5) Uani d 1
H H6 0.467312 0.213973 -0.055946 0.044 Uiso calc 1
C C8 0.1195(3) 0.1841(2) -0.2768(2) 0.0338(5) Uani d 1
H H8 0.037744 0.131796 -0.310717 0.041 Uiso calc 1
C C19 0.5145(3) 0.9027(2) 0.6202(2) 0.0338(5) Uani d 1
C C16 0.2361(3) 0.9708(3) 0.4255(2) 0.0389(5) Uani d 1
H H16 0.142513 0.992795 0.360870 0.047 Uiso calc 1
C C21 0.6573(3) 0.8499(3) 0.8432(2) 0.0490(9) Uani d 1
H H21 0.572508 0.857011 0.869165 0.059 Uiso calc 1
C C13 0.2411(3) 0.8831(2) 0.1763(2) 0.0310(5) Uani d 1
C C22 0.8093(3) 0.8224(4) 0.9138(2) 0.0462(6) Uani d 1
H H22 0.847378 0.805946 0.998267 0.055 Uiso calc 1
C C14 0.2281(4) 1.0072(2) 0.1545(3) 0.0450(6) Uani d 1
H H14A 0.239374 1.023949 0.077520 0.067 Uiso calc 1
H H14B 0.310764 1.044880 0.221408 0.067 Uiso calc 1
H H14C 0.125608 1.032907 0.150324 0.067 Uiso calc 1
C C12 0.2879(4) 0.7168(2) 0.2715(2) 0.0431(6) Uani d 1
H H12 0.314848 0.661131 0.332486 0.052 Uiso calc 1
C C1 0.2004(3) 0.6323(2) -0.2054(2) 0.0374(5) Uani d 1
C C23 0.8028(3) 0.8475(2) 0.7271(2) 0.0336(6) Uani d 1
C C9 0.1036(3) 0.2911(2) -0.3273(2) 0.0344(5) Uani d 1
H H9 0.013029 0.309918 -0.396323 0.041 Uiso calc 1
C C4 0.2238(3) 0.3706(2) -0.2746(2) 0.0327(5) Uani d 1
C C18 0.4218(3) 0.9876(3) 0.6399(3) 0.0425(6) Uani d 1
H H18 0.452063 1.021965 0.717347 0.051 Uiso calc 1
C C17 0.2825(4) 1.0211(3) 0.5424(3) 0.0457(7) Uani d 1
H H17 0.219578 1.077824 0.555471 0.055 Uiso calc 1
C C5 0.3585(3) 0.3433(2) -0.1703(2) 0.0393(6) Uani d 1
H H5 0.436336 0.397461 -0.132494 0.047 Uiso calc 1
C C2 0.2863(3) 0.5705(2) -0.2763(3) 0.0409(6) Uani d 1
H H2 0.393649 0.548900 -0.219026 0.049 Uiso calc 1
O O2 0.0887(4) 0.5886(3) -0.1895(5) 0.1041(14) Uani d 1
C C3 0.2982(8) 0.6431(3) -0.3794(5) 0.0956(19) Uani d 1
H H3A 0.357363 0.603448 -0.419899 0.143 Uiso calc 1
H H3B 0.351927 0.712371 -0.345090 0.143 Uiso calc 1
H H3C 0.192885 0.659456 -0.438778 0.143 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 N1 1_565 . 118.65(9)
O4 Zn1 N4 1_565 1_454 93.58(11)
N1 Zn1 N4 . 1_454 103.35(8)
O1 Zn1 O4 . 1_565 107.83(10)
O1 Zn1 N1 . . 111.34(9)
O1 Zn1 N4 . 1_454 121.71(10)
C10 O4 Zn1 . 1_545 121.45(17)
C11 N1 Zn1 . . 124.06(17)
C13 N1 Zn1 . . 128.72(17)
C13 N1 C11 . . 107.2(2)
C1 O1 Zn1 . . 118.44(18)
C4 O3 C2 . . 120.4(2)
C22 N4 Zn1 . 1_656 126.45(14)
C23 N4 Zn1 . 1_656 124.78(16)
C23 N4 C22 . . 106.81(19)
C13 N2 C15 . . 126.8(3)
C13 N2 C12 . . 107.9(2)
C12 N2 C15 . . 125.2(2)
C21 N3 C19 . . 123.9(2)
C23 N3 C19 . . 128.42(19)
C23 N3 C21 . . 107.53(19)
O4 C10 C7 . . 114.8(2)
O5 C10 O4 . . 124.6(3)
O5 C10 C7 . . 120.6(2)
C15 C20 H20 . . 120.7
C19 C20 H20 . . 120.7
C19 C20 C15 . . 118.6(2)
N1 C11 H11 . . 125.4
C12 C11 N1 . . 109.1(2)
C12 C11 H11 . . 125.4
C6 C7 C10 . . 120.7(2)
C6 C7 C8 . . 118.9(2)
C8 C7 C10 . . 120.5(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
C20 C15 N2 . . 118.3(2)
C16 C15 N2 . . 120.0(2)
C16 C15 C20 . . 121.6(2)
C7 C6 H6 . . 119.4
C7 C6 C5 . . 121.1(2)
C5 C6 H6 . . 119.4
C7 C8 H8 . . 119.6
C9 C8 C7 . . 120.8(2)
C9 C8 H8 . . 119.6
C20 C19 N3 . . 120.3(2)
C18 C19 N3 . . 118.6(2)
C18 C19 C20 . . 121.1(2)
C15 C16 H16 . . 120.8
C15 C16 C17 . . 118.4(2)
C17 C16 H16 . . 120.8
N3 C21 H21 . . 127.1
C22 C21 N3 . . 105.9(2)
C22 C21 H21 . . 127.1
N1 C13 N2 . . 109.5(2)
N1 C13 C14 . . 125.3(2)
N2 C13 C14 . . 125.2(2)
N4 C22 H22 . . 125.2
C21 C22 N4 . . 109.7(2)
C21 C22 H22 . . 125.2
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
N2 C12 H12 . . 126.9
C11 C12 N2 . . 106.3(2)
C11 C12 H12 . . 126.9
O1 C1 C2 . . 114.1(2)
O2 C1 O1 . . 125.4(3)
O2 C1 C2 . . 120.5(3)
N4 C23 N3 . . 110.10(19)
N4 C23 C24 . . 124.5(2)
N3 C23 C24 . . 125.4(2)
C8 C9 H9 . . 120.1
C8 C9 C4 . . 119.7(2)
C4 C9 H9 . . 120.1
O3 C4 C9 . . 114.4(2)
O3 C4 C5 . . 125.2(2)
C5 C4 C9 . . 120.4(2)
C19 C18 H18 . . 120.3
C19 C18 C17 . . 119.3(3)
C17 C18 H18 . . 120.3
C16 C17 H17 . . 119.5
C18 C17 C16 . . 121.0(3)
C18 C17 H17 . . 119.5
C6 C5 H5 . . 120.5
C4 C5 C6 . . 119.1(2)
C4 C5 H5 . . 120.5
O3 C2 C1 . . 110.8(2)
O3 C2 H2 . . 109.6
O3 C2 C3 . . 105.7(3)
C1 C2 H2 . . 109.6
C3 C2 C1 . . 111.3(3)
C3 C2 H2 . . 109.6
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_565 1.944(2)
Zn1 N1 . 2.0131(19)
Zn1 O1 . 1.9328(19)
Zn1 N4 1_454 2.0388(17)
O4 C10 . 1.277(3)
N1 C11 . 1.388(3)
N1 C13 . 1.321(3)
O1 C1 . 1.266(3)
O3 C4 . 1.367(3)
O3 C2 . 1.441(3)
N4 C22 . 1.384(3)
N4 C23 . 1.321(3)
O5 C10 . 1.227(3)
N2 C15 . 1.433(3)
N2 C13 . 1.361(3)
N2 C12 . 1.384(4)
N3 C19 . 1.435(3)
N3 C21 . 1.396(3)
N3 C23 . 1.356(3)
C10 C7 . 1.506(3)
C20 H20 . 0.9300
C20 C15 . 1.395(3)
C20 C19 . 1.392(3)
C11 H11 . 0.9300
C11 C12 . 1.348(4)
C7 C6 . 1.384(4)
C7 C8 . 1.399(3)
C24 H24A . 0.9600
C24 H24B . 0.9600
C24 H24C . 0.9600
C24 C23 . 1.489(3)
C15 C16 . 1.390(4)
C6 H6 . 0.9300
C6 C5 . 1.396(4)
C8 H8 . 0.9300
C8 C9 . 1.381(4)
C19 C18 . 1.384(4)
C16 H16 . 0.9300
C16 C17 . 1.395(4)
C21 H21 . 0.9300
C21 C22 . 1.346(4)
C13 C14 . 1.490(4)
C22 H22 . 0.9300
C14 H14A . 0.9600
C14 H14B . 0.9600
C14 H14C . 0.9600
C12 H12 . 0.9300
C1 C2 . 1.521(3)
C1 O2 . 1.212(4)
C9 H9 . 0.9300
C9 C4 . 1.393(3)
C4 C5 . 1.391(4)
C18 H18 . 0.9300
C18 C17 . 1.394(4)
C17 H17 . 0.9300
C5 H5 . 0.9300
C2 H2 . 0.9800
C2 C3 . 1.513(5)
C3 H3A . 0.9600
C3 H3B . 0.9600
C3 H3C . 0.9600

_cod_database_fobs_code 2021961
