#------------------------------------------------------------------------------
#$Date: 2019-08-04 04:09:29 +0300 (Sun, 04 Aug 2019) $
#$Revision: 217382 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/21/1552143.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_1552143
loop_
_publ_author_name
'Jia, Jason'
'LaDuca, Robert L.'
_publ_contact_author             'LaDuca, Robert L.'
_publ_section_title
;
 Poly[[μ₄-4-(carboxylatomethyl)benzoato]zinc(II)]
;
_journal_coeditor_code           LH4047
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x191014
_journal_paper_doi               10.1107/S2414314619010149
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac
;
[Zn (C9 H6 O4)]
;
_chemical_formula_moiety         'C9 H6 O4 Zn'
_chemical_formula_sum            'C9 H6 O4 Zn'
_chemical_formula_weight         243.51
_chemical_name_systematic
;
poly-[μ₄(4-(Carboxymethyl)benzoato)zinc(II)]
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6314(11)
_cell_length_b                   4.8612(6)
_cell_length_c                   17.269(2)
_cell_measurement_reflns_used    4707
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.36
_cell_volume                     808.54(17)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
COSMO (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_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, 2015a)
;
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 8.36
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5902
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.354
_diffrn_reflns_theta_min         2.359
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.016
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.260
_refine_ls_abs_structure_details
;
 Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.440(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1474
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0200
_refine_ls_R_factor_gt           0.0193
_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)+(0.0274P)²+0.2338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0480
_refine_ls_wR_factor_ref         0.0485
_reflns_number_gt                1441
_reflns_number_total             1474
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            lh4047sup1.cif
_cod_data_source_block           I
_cod_database_code               1552143
_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   0.733
_shelx_estimated_absorpt_t_max   0.864
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'
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 0.56331(4) 0.57814(7) 0.73682(2) 0.01480(14) Uani d 1
O O3 -0.0109(3) 0.3545(6) 0.32739(16) 0.0183(6) Uani d 1
O O2 0.2616(3) 0.4478(5) 0.71219(15) 0.0190(7) Uani d 1
O O4 -0.0524(3) -0.0286(6) 0.26387(17) 0.0209(7) Uani d 1
O O1 0.4561(3) 0.4858(7) 0.64554(17) 0.0198(6) Uani d 1
C C2 0.2647(4) 0.3138(8) 0.5782(2) 0.0171(8) Uani d 1
C C5 0.1557(4) 0.0862(7) 0.4423(2) 0.0170(8) Uani d 1
C C1 0.3286(4) 0.4242(7) 0.6498(2) 0.0145(8) Uani d 1
C C6 0.2485(4) 0.3057(8) 0.4389(3) 0.0191(8) Uani d 1
H H6 0.2738 0.3798 0.3900 0.023 Uiso calc 1
C C8 0.1057(5) -0.0552(8) 0.3698(3) 0.0203(9) Uani d 1
H H8A 0.0600 -0.2290 0.3853 0.024 Uiso calc 1
H H8B 0.1883 -0.1051 0.3387 0.024 Uiso calc 1
C C7 0.3041(4) 0.4171(7) 0.5055(2) 0.0167(8) Uani d 1
H H7 0.3691 0.5638 0.5022 0.020 Uiso calc 1
C C4 0.1169(4) -0.0147(8) 0.5143(3) 0.0190(8) Uani d 1
H H4 0.0531 -0.1634 0.5173 0.023 Uiso calc 1
C C9 0.0067(4) 0.0996(8) 0.3177(2) 0.0161(8) Uani d 1
C C3 0.1700(4) 0.0985(7) 0.5818(2) 0.0171(8) Uani d 1
H H3 0.1415 0.0287 0.6307 0.021 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'
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
O3 Zn1 O4 4 4_565 109.47(12)
O2 Zn1 O3 3_565 4 112.72(12)
O2 Zn1 O4 3_565 4_565 99.55(11)
O1 Zn1 O3 . 4 112.43(12)
O1 Zn1 O2 . 3_565 109.13(11)
O1 Zn1 O4 . 4_565 112.90(14)
C9 O3 Zn1 . 4_554 118.1(3)
C1 O2 Zn1 . 3_465 132.7(3)
C9 O4 Zn1 . 4_544 132.9(3)
C1 O1 Zn1 . . 121.7(3)
C7 C2 C1 . . 120.3(3)
C3 C2 C1 . . 120.5(4)
C3 C2 C7 . . 119.2(4)
C6 C5 C8 . . 121.3(4)
C4 C5 C6 . . 118.8(4)
C4 C5 C8 . . 119.8(3)
O2 C1 O1 . . 121.6(4)
O2 C1 C2 . . 122.2(3)
O1 C1 C2 . . 116.1(4)
C5 C6 H6 . . 119.5
C7 C6 C5 . . 121.0(4)
C7 C6 H6 . . 119.5
C5 C8 H8A . . 107.8
C5 C8 H8B . . 107.8
C5 C8 C9 . . 117.9(3)
H8A C8 H8B . . 107.2
C9 C8 H8A . . 107.8
C9 C8 H8B . . 107.8
C2 C7 H7 . . 120.0
C6 C7 C2 . . 120.0(4)
C6 C7 H7 . . 120.0
C5 C4 H4 . . 119.5
C5 C4 C3 . . 120.9(4)
C3 C4 H4 . . 119.5
O3 C9 C8 . . 119.7(4)
O4 C9 O3 . . 121.6(4)
O4 C9 C8 . . 118.6(3)
C2 C3 H3 . . 119.9
C4 C3 C2 . . 120.1(4)
C4 C3 H3 . . 119.9
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Zn1 O3 4 1.971(3)
Zn1 O2 3_565 1.961(3)
Zn1 O4 4_565 1.971(3)
Zn1 O1 . 1.937(3)
O3 Zn1 4_554 1.971(3)
O3 C9 . 1.261(5)
O2 Zn1 3_465 1.961(3)
O2 C1 . 1.262(5)
O4 Zn1 4_544 1.971(3)
O4 C9 . 1.256(5)
O1 C1 . 1.266(5)
C2 C1 . 1.482(6)
C2 C7 . 1.404(6)
C2 C3 . 1.390(6)
C5 C6 . 1.393(5)
C5 C8 . 1.507(6)
C5 C4 . 1.387(6)
C6 H6 . 0.9500
C6 C7 . 1.379(6)
C8 H8A . 0.9900
C8 H8B . 0.9900
C8 C9 . 1.511(6)
C7 H7 . 0.9500
C4 H4 . 0.9500
C4 C3 . 1.388(6)
C3 H3 . 0.9500
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion
Zn1 O3 C9 O4 4_554 -25.6(5)
Zn1 O3 C9 C8 4_554 151.8(3)
Zn1 O2 C1 O1 3_465 170.3(3)
Zn1 O2 C1 C2 3_465 -12.0(5)
Zn1 O4 C9 O3 4_544 -173.7(3)
Zn1 O4 C9 C8 4_544 8.9(6)
Zn1 O1 C1 O2 . 7.6(5)
Zn1 O1 C1 C2 . -170.3(3)
C5 C6 C7 C2 . -1.6(6)
C5 C8 C9 O3 . 13.3(6)
C5 C8 C9 O4 . -169.2(4)
C5 C4 C3 C2 . -0.8(6)
C1 C2 C7 C6 . 177.3(4)
C1 C2 C3 C4 . -176.1(4)
C6 C5 C8 C9 . -71.1(5)
C6 C5 C4 C3 . -0.5(6)
C8 C5 C6 C7 . -173.7(4)
C8 C5 C4 C3 . 175.0(4)
C7 C2 C1 O2 . 145.3(4)
C7 C2 C1 O1 . -36.9(5)
C7 C2 C3 C4 . 1.0(6)
C4 C5 C6 C7 . 1.7(6)
C4 C5 C8 C9 . 113.6(4)
C3 C2 C1 O2 . -37.7(5)
C3 C2 C1 O1 . 140.2(4)
C3 C2 C7 C6 . 0.2(6)
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.560(19)
2 0.440(19)

_cod_database_fobs_code 1552143
