A new strongly paramagnetic cerium containing microporous MOF for CO2 fixation under ambient conditions
Das, Sabuj Kanti; Chatterjee, Sauvik; Bhunia, Subhajit; Mondal, Abhishake; Mitra, Partha; Kumari, Vandana; Pradhan, Anirban; Bhaumik, Asim; Dalton Trans.  (2017) –; doi:10.1039/C7DT02040F

data_7044285
_publ_section_title
;
 A new strongly paramagnetic cerium containing microporous MOF for CO2
 fixation under ambient conditions
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02040F
_journal_year                    2017
_chemical_formula_moiety         'C48 H46 Ce2 N4 O16'
_chemical_formula_sum            'C48 H46 Ce2 N4 O16'
_chemical_formula_weight         1215.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-07-14
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2017-09-17 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                78.702(2)
_cell_angle_beta                 87.143(2)
_cell_angle_gamma                62.144(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4988(12)
_cell_length_b                   11.5886(12)
_cell_length_c                   23.465(2)
_cell_measurement_reflns_used    354
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.8
_cell_measurement_theta_min      2.9
_cell_volume                     2707.8(5)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.794
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0716
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.794
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            33546
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.864
_diffrn_reflns_theta_min         0.886
_exptl_absorpt_coefficient_mu    1.727
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.083
_refine_diff_density_min         -1.299
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         14754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0288P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0803
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10873
_reflns_number_total             14754
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02040f2.cif
_cod_data_source_block           CeMOF
_cod_database_code               7044285
_shelxl_version_number           2014/6
_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
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15),
 C19(H19), C20(H20), C25(H25), C28(H28), C29(H29), C32(H32), C36(H36), C38(H38),
  C39(H39), C40(H40), C41(H41), C42(H42), C43(H43)
2.b Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,
 H49C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,
 H54B,H54C)
;
_shelx_res_checksum              89420
_shelx_fab_checksum              93447
_olex2_submission_special_instructions 'No special instructions were received'