Modulation of crystal growth and structure within cerium-based metal‒organic frameworks
Wasson, Megan C.; Otake, Ken-ichi; Gong, Xinyi; Strathman, Annabella R.; Islamoglu, Timur; Gianneschi, Nathan C.; Farha, Omar K.; CrystEngComm  (2020) –; doi:10.1039/D0CE01223H

data_7241449
_publ_section_title
;
 Modulation of crystal growth and structure within cerium-based
 metal--organic frameworks
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01223H
_journal_year                    2020
_chemical_formula_sum            'C64.5 H59 Ce3 N4.5 O24.5'
_chemical_formula_weight         1709.52
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-16 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                71.557(4)
_cell_angle_beta                 74.917(4)
_cell_angle_gamma                75.843(3)
_cell_formula_units_Z            2
_cell_length_a                   13.2389(6)
_cell_length_b                   14.3168(7)
_cell_length_c                   19.9089(10)
_cell_measurement_reflns_used    4228
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      58.72
_cell_measurement_theta_min      3.51
_cell_volume                     3401.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18978
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        59.296
_diffrn_reflns_theta_max         59.296
_diffrn_reflns_theta_min         2.387
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    15.943
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.5410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS-2014/5; Krause et al., 2015)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_description       block
_exptl_crystal_F_000             1695
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.899
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     932
_refine_ls_number_reflns         9628
_refine_ls_number_restraints     223
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0527
_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^)+(0.0572P)^2^+18.5656P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1338
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7527
_reflns_number_total             9628
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01223h2.cif
_cod_data_source_block           CeNDC
_cod_original_formula_sum        'C64.50 H59 Ce3 N4.50 O24.50'
_cod_database_code               7241449
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              6470