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_7227983
_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            'C21 H23 Cd O6.25 S2.5'
_chemical_formula_weight         567.94
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_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   geom
_audit_creation_date             2016-07-18T17:48:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-12-05 deposited with the CCDC.
2017-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.77(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.978(7)
_cell_length_b                   7.9043(16)
_cell_length_c                   19.738(4)
_cell_measurement_reflns_used    4511
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      3.537
_cell_measurement_wavelength     0.71073
_cell_volume                     4926.2(19)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            78928
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.537
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.132
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker, 2008/1) was used for absorption correction. 
wR2(int) was 0.0784 before and 0.0705 after correction. The Ratio 
of minimum to maximum transmission is 0.8992. The \l/2 correction 
factor is 0.0015.
;
_exptl_crystal_colour            translucent
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       block
_exptl_crystal_F_000             2296
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         4511
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.03
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0228P)^2^+12.5685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.062
_refine_ls_wR_factor_ref         0.0674
_reflns_number_gt                3668
_reflns_number_total             4511
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00306d2.cif
_cod_data_source_block           gdvini1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C21 H23 Cd O6.25 S2.50'
_cod_database_code               7227983