The effect of cluster size on the optical band gap energy of Zn-based metal-organic frameworks.
Ghosh, Raja; Pedicini, Anthony F.; Rao, Purna Chandra; Asha, K. S.; Reber, Arthur C.; Mandal, Sukhendu; Dalton transactions (Cambridge, England : 2003) 44 (2015) 13464–13468; doi:10.1039/c5dt02132d

data_7035540
_publ_section_title
;
 The effect of cluster size on the optical band gap energy of Zn-based
 metal-organic frameworks.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13464
_journal_page_last               13468
_journal_paper_doi               10.1039/c5dt02132d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C18.5 H15 N1.5 O7.5 S Zn'
_chemical_formula_weight         475.75
_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
;
2015-03-09 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.3350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.2749(7)
_cell_length_b                   12.7253(4)
_cell_length_c                   17.7334(9)
_cell_measurement_temperature    298(2)
_cell_volume                     4049.3(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.978
_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  0.0282
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17676
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.275
_diffrn_reflns_theta_min         2.852
_exptl_absorpt_coefficient_mu    1.361
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       platelike
_exptl_crystal_F_000             1940
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+3.8227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0913
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3820
_reflns_number_total             4903
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02132d2.cif
_cod_data_source_block           compound1
_cod_depositor_comments
'Adding full bibliography for 7035540--7035542.cif.'
_cod_original_formula_sum        'C18.50 H15 N1.50 O7.50 S Zn'
_cod_database_code               7035540
_shelx_estimated_absorpt_t_min   0.773
_shelx_estimated_absorpt_t_max   0.822
_shelxl_version_number           2014-3
_shelx_res_checksum              12155