A fluorescent paramagnetic Mn metal‒organic framework based on semi-rigid pyrene tetracarboxylic acid: sensing of solvent polarity and explosive nitroaromatics
Bajpai, Alankriti; Mukhopadhyay, Arindam; Krishna, Manchugondanahalli Shivakumar; Govardhan, Savitha; Moorthy, Jarugu Narasimha; IUCrJ 2 (2015) 552–562; doi:10.1107/S2052252515012506

data_1542825
_publ_section_title
;
 A fluorescent paramagnetic Mn metal--organic framework based on
 semi-rigid pyrene tetracarboxylic acid: sensing of solvent polarity and
 explosive nitroaromatics
;
_journal_issue                   5
_journal_name_full               IUCrJ
_journal_page_first              552
_journal_page_last               562
_journal_paper_doi               10.1107/S2052252515012506
_journal_volume                  2
_journal_year                    2015
_chemical_formula_moiety         'C59  H53  Mn2 N O15, 2(C3 H7 N O)'
_chemical_formula_sum            'C65 H67 Mn2 N3 O17'
_chemical_formula_weight         1272.10
_chemical_name_systematic
;
1,3,6,8-tetrakis(2,6-dimethyl-4-(?-carboxy)methoxyphenyl)pyrene
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-08-14 # Formatted by IUCr publCIF system
;
_cell_angle_alpha                90
_cell_angle_beta                 104.1470(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.6786(11)
_cell_length_b                   22.7703(13)
_cell_length_c                   14.8344(9)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     6445.5(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_unetI/netI     0.1141
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            54349
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.337
_diffrn_reflns_theta_min         2.083
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.450
_refine_diff_density_min         -1.020
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         16040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1754
_refine_ls_R_factor_gt           0.1062
_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^)+(0.1728P)^2^+6.0889P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2780
_refine_ls_wR_factor_ref         0.3136
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8829
_reflns_number_total             16040
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ed5005.cif
_cod_data_source_block           Mn-L
_cod_database_code               1542825
_publcif_datablock.id            {7943f7c8-d163-4e8e-acd2-fc55003122f7}
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              27975
_shelx_hkl_checksum              86456
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n