The structural diversity, band gap energy and photoluminescence properties of thiophenedicarboxylate based coordination polymers
M., Prabu; Asha, K. S.; Sinha, Mekhola; Poduval, Anamika; Mandal, Sukhendu; CrystEngComm 18 (2016) 536–; doi:10.1039/C5CE01886B

data_7223398
_publ_section_title
;
 The structural diversity, band gap energy and photoluminescence
 properties of thiophenedicarboxylate based coordination polymers
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              536
_journal_paper_doi               10.1039/C5CE01886B
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C27 H16 N3 O8.5 S2 Zn2'
_chemical_formula_weight         713.29
_chemical_name_common            Zinccarboxylate
_chemical_name_systematic
;
 ?
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-09-23 deposited with the CCDC.
2015-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.169(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.681(3)
_cell_length_b                   15.3678(13)
_cell_length_c                   13.7141(10)
_cell_measurement_temperature    298(2)
_cell_volume                     6768.9(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_laue_measured_fraction_full 0.894
_diffrn_reflns_laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21964
_diffrn_reflns_point_group_measured_fraction_full 0.894
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.351
_diffrn_reflns_theta_min         1.268
_exptl_absorpt_coefficient_mu    1.588
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            platelike
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       colorless
_exptl_crystal_F_000             2872
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.686
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         5487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0518
_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^)+(0.1189P)^2^+47.2526P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1851
_refine_ls_wR_factor_ref         0.2113
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4063
_reflns_number_total             5487
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce01886b2.cif
_cod_data_source_block           compound4
_cod_depositor_comments
'Adding full bibliography for 7223396--7223400.cif.'
_cod_original_cell_volume        6768.9(9)
_cod_original_formula_sum        'C27 H16 N3 O8.50 S2 Zn2'
_cod_database_code               7223398
_shelx_estimated_absorpt_t_min   0.797
_shelx_estimated_absorpt_t_max   0.925
_shelxl_version_number           2014-3
_shelx_res_checksum              84388