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_7227984
_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_moiety         'C48 H32 Gd2 O16'
_chemical_formula_sum            'C48 H32 Gd2 O16'
_chemical_formula_weight         1179.23
_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_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-2016/6
_audit_update_record
;
2017-03-09 deposited with the CCDC.
2017-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 132.068(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.067(3)
_cell_length_b                   24.035(3)
_cell_length_c                   26.081(3)
_cell_measurement_reflns_used    9783
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.50
_cell_measurement_wavelength     0.71073
_cell_volume                     16318(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'Photon 100 detector'
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Quazar multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            57138
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.006
_diffrn_source                   'Microfocus sealed tube'
_diffrn_source_type              'Incoatec I\ms'
_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            transluscent
_exptl_crystal_density_diffrn    0.960
_exptl_crystal_description       plate
_exptl_crystal_F_000             4608
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.022
_refine_diff_density_max         6.437
_refine_diff_density_min         -3.646
_refine_diff_density_rms         0.273
_refine_ls_extinction_coef       0.00200(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         14827
_refine_ls_number_restraints     354
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1879
_refine_ls_R_factor_gt           0.1425
_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^)+(0.1857P)^2^+1224.0374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3835
_refine_ls_wR_factor_ref         0.4313
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9365
_reflns_number_total             14827
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00306d2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        16319(3)
_cod_database_code               7227984
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              65625
_shelx_fab_checksum              77684