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_7235152
_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
;
_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            'C16.5 H18.5 Mn1.5 N2.5 O7'
_chemical_formula_weight         446.25
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.733(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4214(12)
_cell_length_b                   10.0260(9)
_cell_length_c                   16.6604(14)
_cell_measurement_reflns_used    5265
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      2.40
_cell_volume                     2146.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_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  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34406
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_T_max  0.8727
_exptl_absorpt_correction_T_min  0.8002
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            paleyellow
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             914
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         4.494
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.514
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         5265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.514
_refine_ls_R_factor_all          0.1598
_refine_ls_R_factor_gt           0.1269
_refine_ls_shift/su_max          0.017
_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          0.3459
_refine_ls_wR_factor_ref         0.3790
_reflns_number_gt                3697
_reflns_number_total             5265
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            J-Mater-Chem-C-2017-5-539.cif
_cod_data_source_block           compound7_NH2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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      P21/n
_cod_original_formula_sum        'C16.50 H18.50 Mn1.50 N2.50 O7'
_cod_database_code               7235152