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_7035541
_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            'C53 H38 N2 O20 S3 Zn3'
_chemical_formula_weight         1315.14
_chemical_name_common            zinccarboxylate
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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_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                 98.4720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3303(4)
_cell_length_b                   20.6847(5)
_cell_length_c                   16.9801(4)
_cell_measurement_temperature    298(2)
_cell_volume                     5673.1(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
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_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_laue_measured_fraction_full 0.942
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_diffrn_reflns_point_group_measured_fraction_full 0.942
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_diffrn_reflns_theta_max         24.712
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_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
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_refine_ls_matrix_type           full
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_refine_ls_R_factor_all          0.1173
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1273P)^2^+2.4768P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                6042
_reflns_number_total             9670
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02132d2.cif
_cod_data_source_block           compound2
_cod_depositor_comments
'Adding full bibliography for 7035540--7035542.cif.'
_cod_database_code               7035541
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