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_1564987
_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_absolute_configuration rmad
_chemical_formula_moiety         'C58 H48 N2 O8 Zn2, C29 H24 N O4 Zn'
_chemical_formula_sum            'C87 H72 N3 O12 Zn3'
_chemical_formula_weight         1547.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.746(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.387(2)
_cell_length_b                   25.383(2)
_cell_length_c                   13.9530(10)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      19.332
_cell_measurement_theta_min      2.235
_cell_volume                     10372.3(13)
_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_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1146
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            103990
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        19.652
_diffrn_reflns_theta_max         19.652
_diffrn_reflns_theta_min         1.391
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  0.7255
_exptl_absorpt_correction_T_min  0.6579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.991
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3204
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     923
_refine_ls_number_reflns         9206
_refine_ls_number_restraints     871
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+106.2936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1560
_reflns_Friedel_coverage         0.940
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                7881
_reflns_number_total             9206
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            comp7_terphenyl_zn_sq-new.cif
_cod_data_source_block           terphenyl_zn_sq
_cod_original_cell_volume        10372.3(14)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1564987
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.930
_shelx_estimated_absorpt_t_max   0.985