Porous metal-organic alloys based on soluble coordination cages
Antonio, Alexandra M.; Korman, Kyle J.; Yap, Glenn; Bloch, Eric D.; Chemical Science  (2020) –; doi:10.1039/D0SC04941G

data_1559380
_publ_section_title
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 Porous metal-organic alloys based on soluble coordination cages
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC04941G
_journal_year                    2020
_chemical_formula_moiety
; 
C224 H116 Cu24 N4 O144, 12[C10H21], 4[C9H21], 8[C8H19], 20[C3H7N] 
;
_chemical_formula_sum            'C504 H744 Cu24 N24 O144'
_chemical_formula_weight         10968.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-23 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.311(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   38.162(2)
_cell_length_b                   30.3222(17)
_cell_length_c                   28.8145(17)
_cell_measurement_reflns_used    9845
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      43.82
_cell_measurement_theta_min      2.78
_cell_volume                     31270(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            100219
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        44.589
_diffrn_reflns_theta_max         44.589
_diffrn_reflns_theta_min         2.218
_exptl_absorpt_coefficient_mu    1.439
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_description       block
_exptl_crystal_F_000             11568
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.241
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         12594
_refine_ls_number_restraints     1582
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0816
_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^)+(0.1821P)^2^+132.0763P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2454
_refine_ls_wR_factor_ref         0.2855
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8248
_reflns_number_total             12594
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc04941g2.cif
_cod_data_source_block           eric365
_cod_original_cell_volume        31269(3)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1559380
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.711
_shelx_estimated_absorpt_t_max   0.723
_shelx_res_checksum              29693
_shelx_fab_checksum              90847