How to get maximum structure information from anisotropic displacement parameters obtained by three-dimensional electron diffraction: an experimental study on metal–organic frameworks
Samperisi, Laura; Zou, Xiaodong; Huang, Zhehao; IUCrJ 9 (2022) –; doi:10.1107/S2052252522005632

data_1567090
_publ_section_title
;
 How to get maximum structure information from anisotropic displacement
 parameters obtained by three-dimensional electron diffraction: an
 experimental study on metal--organic frameworks
;
_journal_issue                   4
_journal_name_full               IUCrJ
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052252522005632
_journal_volume                  9
_journal_year                    2022
_chemical_formula_sum            'C12 H6 Ga O5'
_chemical_formula_weight         299.89
_space_group_crystal_system      tetragonal
_space_group_IT_number           137
_space_group_name_Hall           '-P 4ac 2a'
_space_group_name_H-M_alt        'P 42/n m c :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.570(3)
_cell_length_b                   21.570(3)
_cell_length_c                   6.7000(13)
_cell_measurement_temperature    293(2)
_cell_volume                     3117.3(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_R_equivalents  0.1639
_diffrn_reflns_av_unetI/netI     0.1084
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12124
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        0.863
_diffrn_reflns_theta_max         0.896
_diffrn_reflns_theta_min         0.047
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_F_000             398
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.710
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1671
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.710
_refine_ls_R_factor_all          0.2065
_refine_ls_R_factor_gt           0.1880
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4609
_refine_ls_wR_factor_ref         0.4714
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1288
_reflns_number_total             1671
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vq5001.cif
_cod_data_source_block           Ga-ndc_1
_cod_original_cell_volume        3117.3(11)
_cod_original_sg_symbol_H-M      'P 42/n m c'
_cod_database_code               1567090
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              16472
_shelx_hkl_checksum              99095