Stable Multiresponsive Luminescent MOF for Colorimetric Detection of Small Molecules in Selective and Reversible Manner
Khatua, Sajal; Goswami, Soumyabrata; Biswas, Soumava; Tomar, Kapil; Jena, Himanshu Sekhar; Konar, Sanjit; Chemistry of Materials 27 (2015) 5349–; doi:10.1021/acs.chemmater.5b01773

data_4003174
_publ_section_title
;
 Stable Multiresponsive Luminescent MOF for Colorimetric Detection of
 Small Molecules in Selective and Reversible Manner
;
_journal_issue                   15
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5349
_journal_paper_doi               10.1021/acs.chemmater.5b01773
_journal_volume                  27
_journal_year                    2015
_chemical_formula_moiety         '2(C22 H17 Cu I N3 O), C6 H4 Br'
_chemical_formula_sum            'C50 H38 Br Cu2 I2 N6 O2'
_chemical_formula_weight         1215.66
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.522(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.8814(10)
_cell_length_b                   12.9205(5)
_cell_length_c                   17.5755(7)
_cell_measurement_reflns_used    115
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.45
_cell_volume                     5009.5(4)
_computing_cell_refinement       'Bruker Kappa Apex'
_computing_data_collection       'Bruker Kappa Apex'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi 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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15113
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    2.923
_exptl_absorpt_correction_T_max  0.664
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2380
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.867
_refine_diff_density_min         -1.788
_refine_diff_density_rms         0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4400
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0748
_refine_ls_shift/su_max          0.368
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1324P)^2^+78.2016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2224
_refine_ls_wR_factor_ref         0.2346
_reflns_number_gt                3544
_reflns_number_total             4400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm5b01773_si_013.cif
_cod_data_source_block           complex_1g
_cod_original_cell_volume        5009.5(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4003174