A series of coordination networks constructed from the rigid ligand 4,4'-ethynylenedibenzoate: topological diversity, entanglement, supramolecular interactions and photophysical properties
Martins, Vinícius; Camargos-Resende, Jackson A. L.; Machado Ronconi, Célia; CrystEngComm  (2017) –; doi:10.1039/C7CE00306D

data_7227981
_publ_section_title
;
 A series of coordination networks constructed from the rigid ligand
 4,4'-ethynylenedibenzoate: topological diversity, entanglement,
 supramolecular interactions and photophysical properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00306D
_journal_year                    2017
_chemical_formula_sum            'C26 H22 Co N2 O6'
_chemical_formula_weight         517.38
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_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'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-12-05 deposited with the CCDC.
2017-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.84(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.337(2)
_cell_length_b                   15.507(3)
_cell_length_c                   27.383(6)
_cell_measurement_reflns_used    9783
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.50
_cell_volume                     4358.1(16)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Bruker D8 Venture diffractometer'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            17440
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         3.025
_diffrn_source                   'Microfocus sealed tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.418
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker, 2008/1) was used for absorption correction. 
wR2(int) was 0.0927 before and 0.0685 after correction. The Ratio 
of minimum to maximum transmission is 0.8418. The \l/2 correction 
factor is 0.0015.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    0.789
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.022
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         3980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2179
_refine_ls_wR_factor_ref         0.2431
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2800
_reflns_number_total             3980
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00306d2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        4358.0(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7227981
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              93206
_shelx_fab_checksum              27541