Rigidifying Effect of Metal-Organic Frameworks: Protect the Conformation, Packing Mode, and Blue Fluorescence of a Soft Piezofluorochromic Compound under Pressures up to 8 MPa.
Wei, Zhang-Wen; Chen, Cheng-Xia; Zheng, Shao-Ping; Wang, Hai-Ping; Fan, Ya-Nan; Ai, Ye-Ye; Pan, Mei; Su, Cheng-Yong; Inorganic chemistry 55 (2016) 7311–7313; doi:10.1021/acs.inorgchem.6b00429

data_4347649
_publ_section_title
;
 Rigidifying Effect of Metal-Organic Frameworks: Protect the Conformation,
 Packing Mode, and Blue Fluorescence of a Soft Piezofluorochromic Compound
 under Pressures up to 8 MPa.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7311
_journal_page_last               7313
_journal_paper_doi               10.1021/acs.inorgchem.6b00429
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C36 H34 Ca N2 O6'
_chemical_formula_sum            'C36 H34 Ca N2 O6'
_chemical_formula_weight         630.73
_chemical_name_common            LIFM-40
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9836(2)
_cell_length_b                   10.5918(4)
_cell_length_c                   32.7196(14)
_cell_measurement_reflns_used    3410
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      64.9500
_cell_measurement_theta_min      5.0640
_cell_volume                     3113.35(19)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 1.088
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.929
_diffrn_reflns_Laue_measured_fraction_max 1.088
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            8611
_diffrn_reflns_point_group_measured_fraction_full 0.927
_diffrn_reflns_point_group_measured_fraction_max 1.094
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         61.150
_diffrn_reflns_theta_min         4.174
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.149
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details
;
 Flack x determined using 0 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         4618
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0897
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1287P)^2^+7.8028P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2369
_refine_ls_wR_factor_ref         0.2422
_reflns_Friedel_coverage         0.749
_reflns_Friedel_fraction_full    0.925
_reflns_Friedel_fraction_max     1.103
_reflns_number_gt                4261
_reflns_number_total             4618
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00429_si_001.cif
_cod_data_source_block           LIFM-40
_cod_database_code               4347649
_shelxl_version_number           2013-2
_shelx_res_checksum              43886
_shelx_hkl_checksum              48654