A stable lanthanum hydroxamate metal-organic framework with radical character and electrical conductivity
Yan, Yong; Zhang, Ningning; Fuhrmann, Daniel; Merker, Stefan Jens; Krautscheid, Harald; Dalton Transactions  (2022) –; doi:10.1039/D2DT02340G

data_7711358
_publ_section_title
;
 A stable lanthanum hydroxamate metal-organic framework with radical
 character and electrical conductivity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02340G
_journal_year                    2022
_chemical_formula_moiety         'C14 H6 N2 O7 Sm, 1[Cl], 1[C3 H7 N O]'
_chemical_formula_sum            'C17 H13 Cl N3 O8 Sm'
_chemical_formula_weight         573.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
SHELXL-2014/7
;
_audit_update_record
;
2022-09-15 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.074(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.5997(12)
_cell_length_b                   12.3311(9)
_cell_length_c                   8.2059(5)
_cell_measurement_reflns_used    13840
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      71.31
_cell_measurement_theta_min      4.19
_cell_volume                     2076.3(2)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-AREA'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6670
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.969
_diffrn_reflns_theta_min         4.183
_diffrn_source                   'GeniX 3D HF Cu'
_exptl_absorpt_coefficient_mu    22.873
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(\m~2~-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.411
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0865P)^2^+8.4712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1256
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1847
_reflns_number_total             1953
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02340g2.cif
_cod_data_source_block           Sm-ONDI
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7711358
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.204
_shelx_estimated_absorpt_t_max   0.658
_platon_squeeze_special_details
;
A solvent mask was calculated and 236 electrons were 
found in a volume of 834\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 1[Cl] per Formula Unit 
which accounts for 68 electrons per unit cell.
1[C3H7NO] per Formula Unit accounts for 160 electrons per unit cell.
;
_shelx_res_checksum              59338
_shelx_fab_checksum              6357