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_7223397
_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            'C14 H4 Mg1.5 N O8 S2'
_chemical_formula_weight         414.77
_chemical_name_common            Magnesiumcarboxylate
_chemical_name_systematic
;
 ?
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-08-12 deposited with the CCDC.
2015-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                110.2950(10)
_cell_angle_beta                 91.8750(10)
_cell_angle_gamma                114.8600(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6615(3)
_cell_length_b                   10.4900(3)
_cell_length_c                   11.9404(3)
_cell_measurement_temperature    298(2)
_cell_volume                     1006.93(5)
_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 0.996
_diffrn_measured_fraction_theta_max 0.984
_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  0.0220
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_laue_measured_fraction_full 0.996
_diffrn_reflns_laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17817
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.573
_diffrn_reflns_theta_min         1.860
_exptl_absorpt_coefficient_mu    0.349
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       platelike
_exptl_crystal_F_000             418
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.348
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         5058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0522
_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^)+(0.1119P)^2^+0.7488P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1735
_refine_ls_wR_factor_ref         0.1859
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4187
_reflns_number_total             5058
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce01886b2.cif
_cod_data_source_block           compound2
_cod_depositor_comments
'Adding full bibliography for 7223396--7223400.cif.'
_cod_original_formula_sum        'C14 H4 Mg1.50 N O8 S2'
_cod_database_code               7223397
_shelx_estimated_absorpt_t_min   0.934
_shelx_estimated_absorpt_t_max   0.950
_shelxl_version_number           2014-3
_shelx_res_checksum              21822