Rare-earth Squarate Frameworks with scu topology
Wang, Zhe; Liu, Zhanning; Xie, changsong; Wang, Rongming; Sun, Daofeng; Dalton Transactions  (2022) –; doi:10.1039/D2DT03462J

data_7711817
_publ_section_title
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 Rare-earth Squarate Frameworks with scu topology
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT03462J
_journal_year                    2022
_chemical_formula_moiety         '0.5(C16 Nd2 O16)'
_chemical_formula_sum            'C8 Nd O8'
_chemical_formula_weight         368.32
_space_group_crystal_system      tetragonal
_space_group_IT_number           125
_space_group_name_Hall           '-P 4a 2b'
_space_group_name_H-M_alt        'P 4/n b m :2'
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-10-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-10-25 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.0014(2)
_cell_length_b                   10.0014(2)
_cell_length_c                   5.4087(2)
_cell_measurement_reflns_used    1347
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.4190
_cell_measurement_theta_min      6.2400
_cell_volume                     541.02(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.743
_diffrn_measured_fraction_theta_max 0.745
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 0.743
_diffrn_reflns_Laue_measured_fraction_max 0.745
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1831
_diffrn_reflns_point_group_measured_fraction_full 0.743
_diffrn_reflns_point_group_measured_fraction_max 0.745
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.567
_diffrn_reflns_theta_min         12.120
_exptl_absorpt_coefficient_mu    36.949
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51978
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear dark colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.261
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.046
_refine_diff_density_min         -1.406
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         216
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0586P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0697
_reflns_Friedel_coverage         0.000
_reflns_number_gt                193
_reflns_number_total             216
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03462j2.cif
_cod_data_source_block           Nd_sq
_cod_original_sg_symbol_H-M      'P 4/n b m'
_cod_database_code               7711817
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.404
_shelx_estimated_absorpt_t_min   0.119
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(Nd1) \\sim Ueq: with sigma of 0.00001 and sigma for terminal atoms of
0.00002
;
_shelx_res_checksum              12368
_olex2_submission_special_instructions 'No special instructions were received'