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_1564986
_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_moiety         '2(C33 H27 Co N2 O4), 2(C5 H11 N O)'
_chemical_formula_sum            'C76 H76 Co2 N6 O10'
_chemical_formula_weight         1351.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 123.393(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.4745(15)
_cell_length_b                   19.5176(10)
_cell_length_c                   19.0695(14)
_cell_measurement_reflns_used    1676
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0843
_cell_measurement_theta_min      2.9514
_cell_volume                     6983.9(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9914
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0980
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11898
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.957
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlis
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_description       block
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         6445
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1048P)^2^+6.4294P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1805
_refine_ls_wR_factor_ref         0.2215
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3839
_reflns_number_total             6445
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            comp6_pb_2495_Druta.cif
_cod_data_source_block           pb_2495_Druta
_cod_original_cell_volume        6983.9(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1564986
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.847
_shelx_estimated_absorpt_t_max   0.909
_shelx_res_checksum              67894
_shelx_hkl_checksum              22362