Dynamic Metal-Organic Framework with Anion-Triggered Luminescence Modulation Behavior.
Karmakar, Avishek; Manna, Biplab; Desai, Aamod V.; Joarder, Biplab; Ghosh, Sujit K.; Inorganic chemistry  (2014) 141118130516009–; doi:10.1021/ic501477u

data_4341730
_publ_section_title
;
 Dynamic Metal-Organic Framework with Anion-Triggered Luminescence
 Modulation Behavior.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141118130516009
_journal_paper_doi               10.1021/ic501477u
_journal_year                    2014
_chemical_formula_moiety         'C16 H22 B2 F8 N10 O2 Zn'
_chemical_formula_sum            'C16 H22 B2 F8 N10 O2 Zn'
_chemical_formula_weight         625.42
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 106.163(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   18.834(5)
_cell_length_b                   12.345(5)
_cell_length_c                   15.224(5)
_cell_measurement_reflns_used    1474
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20.01
_cell_measurement_theta_min      2.25
_cell_volume                     3400(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      200(2)
_diffrn_measured_fraction_theta_full 0.501
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.501
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6124
_diffrn_reflns_point_group_measured_fraction_full 0.501
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         20.013
_diffrn_reflns_theta_min         2.249
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  0.9249
_exptl_absorpt_correction_T_min  0.8970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'multi-scan absorption correction'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       rod
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_platon_squeeze_details
;
The SQUEEZE routine of the program PLATON was used

in order to eliminate the contribution of disordered solvents molecules,

thereby a final model based only on the ordered part of the crystal structure

was obtained.

The SQUEEZE routine suggested that

a total potential solvent area volume of 1282.5Ang^3^[37.72% of cell volume],

and a void electron population of 351 per cell.

Refinement after the SQUEEZE routine gave significantly improved R values.

[R values before SQUEEZE]

R1 = 0.1619, wR2 = 0.4243 for >2sigma(I) data

R1 = 0.1830, wR2 = 0.4602, GooF = S = 2.205 for all data

( 2923 data and 2 restraint / 352 parameters)

;
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         1543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0540
_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^)+(0.0197P)^2^+41.7577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1276
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1355
_reflns_number_total             1543
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic501477u_si_004.cif
_cod_data_source_block           Compound1BF4
_cod_database_code               4341730
_shelx_estimated_absorpt_t_min   0.897
_shelx_estimated_absorpt_t_max   0.925
_shelxl_version_number           2013-3
_shelx_res_checksum              59902
_shelx_hkl_checksum              52982