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_1564984
_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(C29 H31 Co N O5), 2(C5 H11 N O)'
_chemical_formula_sum            'C68 H84 Co2 N4 O12'
_chemical_formula_weight         1267.25
_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   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 108.867(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.869(3)
_cell_length_b                   19.466(3)
_cell_length_c                   17.999(3)
_cell_measurement_reflns_used    4283
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      65.68
_cell_measurement_theta_min      2.59
_cell_volume                     6587.4(18)
_computing_cell_refinement       'SAINT (Bruker, 2015)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_computing_molecular_graphics    'DIAMOND 3.2 (Crystal Impact, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2008)'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 0.802
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       '\w scans, \p scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0804
_diffrn_reflns_Laue_measured_fraction_full 0.802
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8144
_diffrn_reflns_point_group_measured_fraction_full 0.802
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.679
_diffrn_reflns_theta_min         3.268
_exptl_absorpt_coefficient_mu    4.451
_exptl_absorpt_correction_T_max  0.7527
_exptl_absorpt_correction_T_min  0.3916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Krause, 2015)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_description       needles
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.043
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.292
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         4789
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.291
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.0953
_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^)+(0.0540P)^2^+99.5360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2530
_refine_ls_wR_factor_ref         0.2731
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3630
_reflns_number_total             4789
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            comp4_VL_Co4CH3fin-new.cif
_cod_data_source_block           VL_Co4CH3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1564984
_shelx_estimated_absorpt_t_min   0.515
_shelx_estimated_absorpt_t_max   0.832
_shelxl_version_number           2014-3
_shelx_res_checksum              17888
_shelx_hkl_checksum              24417