Crystal structure of the one-dimensional metal‒organic polymer <i>catena</i>-poly[[tris(μ-2,4,6-trimethylbenzoato-κ^2^<i>O</i>:<i>O</i>')dizinc]-μ-2,4,6-trimethylbenzoato-κ^2^<i>O</i>:<i>O</i>']
Yamamura, Masaki; Nabeshima, Tatsuya; Acta Crystallographica Section E 71 (2015) m14–m15; doi:10.1107/S2056989014027418

data_2240337
_publ_section_title
;
 Crystal structure of the one-dimensional metal--organic polymer
 <i>catena</i>-poly[[tris(\m-2,4,6-trimethylbenzoato-\k^2^<i>O</i>:<i>O</i>')dizinc]-\m-2,4,6-trimethylbenzoato-\k^2^<i>O</i>:<i>O</i>']
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m14
_journal_page_last               m15
_journal_paper_doi               10.1107/S2056989014027418
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Zn2 (C10 H11 O2)4]'
_chemical_formula_moiety         'C40 H44 O8 Zn2'
_chemical_formula_sum            'C40 H44 O8 Zn2'
_chemical_formula_weight         783.49
_chemical_name_common            'zinc mesitycarboxylate'
_chemical_name_systematic
<i>catena</i>-Poly[[tris(\m-2,4,6-trimethylbenzoato-\k^2^<i>O</i>:<i>O</i>')dizinc]-\m-2,4,6-trimethylbenzoato-\k^2^<i>O</i>:<i>O</i>']
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 102.3600(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0578(12)
_cell_length_b                   14.5824(15)
_cell_length_c                   22.275(2)
_cell_measurement_reflns_used    1351
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.67
_cell_volume                     3825.9(6)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0264
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21404
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.541
_diffrn_reflns_theta_min         1.681
_exptl_absorpt_coefficient_mu    1.303
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         8867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0344
_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/[\s^2^(Fo^2^)+(0.0200P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0796
_reflns_number_gt                7157
_reflns_number_total             8867
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nk2228sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        3825.9(7)
_cod_database_code               2240337
_cod_database_fobs_code          2240337
_shelx_estimated_absorpt_t_min   0.781
_shelx_estimated_absorpt_t_max   0.938
_shelx_hkl_checksum              8196
_shelx_res_checksum              62963
_shelxl_version_number           2014/6