The effect of substituted benzene dicarboxylic acid linkers on the optical band gap energy and magnetic coupling in manganese trimer metal organic frameworks
K. S. Asha; Arthur C. Reber; N. Ahmed; R. Nath; Shiv N. Khanna; Sukhendu Mandal; Journal of Materials Chemistry C 5 (2017) 539–548; doi:10.1039/C6TC03577A

data_7235149
_publ_section_title
;
 The effect of substituted benzene dicarboxylic acid linkers on the
 optical band gap energy and magnetic coupling in manganese trimer metal
 organic frameworks
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_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              539
_journal_page_last               548
_journal_paper_doi               10.1039/C6TC03577A
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C36 H6 Br6 Mn3 N4 O16'
_chemical_formula_weight         1394.73
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                71.720(3)
_cell_angle_beta                 85.721(4)
_cell_angle_gamma                84.763(4)
_cell_formula_units_Z            2
_cell_length_a                   9.9807(10)
_cell_length_b                   15.3744(17)
_cell_length_c                   15.5563(17)
_cell_measurement_reflns_used    8881
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      1.38
_cell_volume                     2254.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_sigmaI/netI    0.1033
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33859
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    6.217
_exptl_absorpt_correction_T_max  0.5753
_exptl_absorpt_correction_T_min  0.3695
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             1326
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.311
_refine_diff_density_min         -1.936
_refine_diff_density_rms         0.382
_refine_ls_extinction_coef       0.057(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.316
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         8881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.316
_refine_ls_R_factor_all          0.1996
_refine_ls_R_factor_gt           0.1386
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3350
_refine_ls_wR_factor_ref         0.3787
_reflns_number_gt                5244
_reflns_number_total             8881
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            J-Mater-Chem-C-2017-5-539.cif
_cod_data_source_block           compound4_Br
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7235149