Photo-exfoliation of a highly photo-responsive two-dimensional metal‒organic framework
Xie, Jian; Wang, Yaxing; Zhang, Duo; Liang, Chengyu; Liu, Wei; Chong, Yu; Yin, Xuemiao; Zhang, Yugang; Gui, Daxiang; Chen, Lanhua; Tong, Wei; Liu, Zhiyong; Diwu, Juan; Chai, Zhifang; Wang, Shuao; Chemical Communications  (2019) –; doi:10.1039/C9CC05455C

data_7124146
_publ_section_title
;
 Photo-exfoliation of a highly photo-responsive two-dimensional
 metal--organic framework
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC05455C
_journal_year                    2019
_chemical_formula_moiety         'C3 O8 U, C12 H9 N2'
_chemical_formula_sum            'C15 H9 N2 O8 U'
_chemical_formula_weight         583.27
_chemical_melting_point          ?
_chemical_name_common            'Uranyl oxalate'
_chemical_name_systematic        nonirradiated_sample
_chemical_properties_physical    Photo-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-08-21 deposited with the CCDC.    2019-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.714(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1196(4)
_cell_length_b                   11.8468(7)
_cell_length_c                   18.6262(11)
_cell_measurement_reflns_used    1850
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      3.04
_cell_volume                     1552.88(16)
_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-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32021
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.600
_diffrn_reflns_theta_min         3.367
_exptl_absorpt_coefficient_mu    10.504
_exptl_absorpt_correction_T_max  0.730
_exptl_absorpt_correction_T_min  0.379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.495
_exptl_crystal_description       Block
_exptl_crystal_F_000             1076.0
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0201
_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^)+(0.0151P)^2^+1.8517P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0382
_refine_ls_wR_factor_ref         0.0400
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3104
_reflns_number_total             3603
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc05455c2.cif
_cod_data_source_block           nonirradiated_sample
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'N/a' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_formula_sum        'C15 H9 N2 O8 U '
_cod_database_code               7124146
_shelx_estimated_absorpt_t_min   0.110
_shelx_estimated_absorpt_t_max   0.350
_shelxl_version_number           2014-3
_shelx_res_checksum              89130