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_7227982
_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 H19 Er O8 S'
_chemical_formula_weight         658.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2016-12-05 deposited with the CCDC.
2017-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                78.246(2)
_cell_angle_beta                 87.041(2)
_cell_angle_gamma                84.491(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1941(5)
_cell_length_b                   16.2658(9)
_cell_length_c                   16.7088(9)
_cell_measurement_reflns_used    8619
_cell_measurement_temperature    287(2)
_cell_measurement_theta_max      0.937
_cell_measurement_theta_min      0.895
_cell_volume                     2169.1(2)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      287(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31069
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.082
_diffrn_reflns_theta_min         2.491
_exptl_absorpt_coefficient_mu    2.010
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. 
wR2(int) was 0.1278 before and 0.0522 after correction. The Ratio 
of minimum to maximum transmission is 0.7335. The \l/2 correction 
factor is 0.00150.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.009
_exptl_crystal_description       block
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.379
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.078
_refine_diff_density_max         1.924
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         8558
_refine_ls_number_restraints     297
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+2.3937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0842
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7164
_reflns_number_total             8558
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00306d2.cif
_cod_data_source_block           shelx
_cod_database_code               7227982
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.516
_shelx_estimated_absorpt_t_max   0.859
_shelx_res_checksum              98416
_shelx_fab_checksum              64409