Synthesis and structure of zinc(II) and cobalt(II) coordination polymers involving the elongated 2′,3′,5′,6′ tetramethylterphenyl-4, 4″-dicarboxylate ligand
Lozan, Vasile; Makhloufi, Gamall; Druta, Vadim; Bourosh, Paulina; Kravtsov, Victor Ch.; Marangoci, Narcisa; Heering, Christian; Janiak, Christoph; Inorganica Chimica Acta 506 (2020) 119500–; doi:10.1016/j.ica.2020.119500

data_1564981
_publ_section_title
;
 Synthesis and structure of zinc(II) and cobalt(II) coordination polymers
 involving the elongated 2&#x2032;,3&#x2032;,5&#x2032;,6&#x2032;
 tetramethylterphenyl-4, 4&#x2033;-dicarboxylate ligand
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119500
_journal_paper_doi               10.1016/j.ica.2020.119500
_journal_volume                  506
_journal_year                    2020
_chemical_formula_sum            'C28 H34 O6 S2'
_chemical_formula_weight         530.67
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.386(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8570(6)
_cell_length_b                   30.6283(19)
_cell_length_c                   10.2878(6)
_cell_measurement_reflns_used    8158
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.13
_cell_volume                     2735.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD area detector'
_diffrn_measurement_method       '\f and/or \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18072
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.246
_diffrn_reflns_theta_min         2.126
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_T_max  0.9838
_exptl_absorpt_correction_T_min  0.9440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       plate
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         4860
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0518P)^2^+1.3079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0944
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4210
_reflns_number_total             4860
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            comp1_4ch3.cif
_cod_data_source_block           4ch3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1564981
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.944
_shelx_estimated_absorpt_t_max   0.984
_shelx_res_checksum              52133
_shelx_hkl_checksum              31944