Tuning the topology of a 2D metal–organic framework from 2D to 3D using modulator assisted synthesis
Hungwe, Johannes; Tshuma, Piwai; Gumbo, Maureen; Noa, Francoise M. Amombo; Öhrström, Lars; Mehlana, Gift; CrystEngComm 25 (2023) 1486–1494; doi:10.1039/D3CE00039G

data_7246262
_publ_section_title
;
 Tuning the topology of a 2D metal--organic framework from 2D to 3D using
 modulator assisted synthesis
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1486
_journal_page_last               1494
_journal_paper_doi               10.1039/D3CE00039G
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C24 H23 La N5 O8, C3 H7 N O, H2 O'
_chemical_formula_sum            'C27 H32 La N6 O10'
_chemical_formula_weight         739.49
_chemical_name_systematic        MSU10
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-01-30
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-02-06 deposited with the CCDC.	2023-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                89.083(2)
_cell_angle_beta                 72.765(2)
_cell_angle_gamma                75.181(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7028(7)
_cell_length_b                   11.9890(8)
_cell_length_c                   13.1876(9)
_cell_measurement_reflns_used    38692
_cell_measurement_temperature    173.11
_cell_measurement_theta_max      55.00
_cell_measurement_theta_min      4.629
_cell_volume                     1559.16(18)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.11
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38690
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.350
_diffrn_reflns_theta_min         1.620
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.433
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_description       block
_exptl_crystal_F_000             746
_exptl_crystal_preparation       solvothermal
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+0.9509P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0695
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6831
_reflns_number_total             7750
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00039g1.cif
_cod_data_source_block           ln2
_cod_depositor_comments
'Adding full bibliography for 7246262--7246263.cif.'
_cod_database_code               7246262
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.972
_shelx_estimated_absorpt_t_min   0.673
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O1F(H1FA,H1FB)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C18(H18), C19(H19), C20(H20), C22(H22), C26(H26), C28(H28),
 C31(H31), C32(H32), C35(H35), C4(H4), C7(H7)
2.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C),
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_shelx_res_checksum              39725
_olex2_submission_special_instructions 'No special instructions were received'