Structure Transformation of a Luminescent Pillared-Layer Metal‒Organic Framework Caused by Point Defects Accumulation
Qi, Yi; Xu, Huoshu; Li, Xiaomin; Tu, Binbin; Pang, Qingqing; Lin, Xiao; Ning, Erlong; Li, Qiaowei; Chemistry of Materials 30 (2018) 5478–; doi:10.1021/acs.chemmater.8b02511

data_4003378
_publ_section_title
;
 Structure Transformation of a Luminescent Pillared-Layer Metal--Organic
 Framework Caused by Point Defects Accumulation
;
_journal_issue                   15
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5478
_journal_paper_doi               10.1021/acs.chemmater.8b02511
_journal_volume                  30
_journal_year                    2018
_chemical_formula_sum            'C28 H18 N O4 Zn'
_chemical_formula_weight         497.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 131.61(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.03(4)
_cell_length_b                   21.02(4)
_cell_length_c                   15.27(3)
_cell_measurement_reflns_used    257
_cell_measurement_temperature    258(2)
_cell_measurement_theta_max      19.54
_cell_measurement_theta_min      2.32
_cell_volume                     5287(18)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      258(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3005
_diffrn_reflns_av_unetI/netI     0.1942
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8490
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        20.290
_diffrn_reflns_theta_max         20.290
_diffrn_reflns_theta_min         1.649
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.579
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2557
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1661
_refine_ls_R_factor_gt           0.1419
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+80.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3596
_refine_ls_wR_factor_ref         0.3777
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1686
_reflns_number_total             2557
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm8b02511_si_002.cif
_cod_data_source_block           FDM-22
_cod_original_cell_volume        5287(16)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4003378
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              55525
_shelx_hkl_checksum              5094
_shelx_fab_checksum              1889