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_1559381
_publ_section_title
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 Porous metal-organic alloys based on soluble coordination cages
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_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC04941G
_journal_year                    2020
_chemical_formula_moiety
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C254 H168 Cu24 N8 O144, 6[C9H19], 6[C8H19], 8[C6H15], 4[C7H17], 16[H2]
;
_chemical_formula_sum            'C432 H616 Cu24 N8 O144'
_chemical_formula_weight         9750.25
_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
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
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2020-07-23 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 106.633(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   38.1865(15)
_cell_length_b                   30.1168(12)
_cell_length_c                   26.1698(11)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      57.56
_cell_measurement_theta_min      2.34
_cell_volume                     28837(2)
_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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_unetI/netI     0.0800
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            128531
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        59.387
_diffrn_reflns_theta_max         59.387
_diffrn_reflns_theta_min         2.344
_exptl_absorpt_coefficient_mu    1.496
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.5736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575 
RESPONSE: As in similar MOPs, this compound consistently deposits 
As weakly diffracting crystals. 
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_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_description       block
_exptl_crystal_F_000             10224
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.162
_refine_diff_density_max         1.351
_refine_diff_density_min         -1.113
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     997
_refine_ls_number_reflns         21271
_refine_ls_number_restraints     1781
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.1381
_refine_ls_R_factor_gt           0.0980
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2821
_refine_ls_wR_factor_ref         0.3341
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12370
_reflns_number_total             21271
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc04941g2.cif
_cod_data_source_block           eric333
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1559381
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.733
_shelx_estimated_absorpt_t_max   0.794
_shelx_res_checksum              41777
_shelx_fab_checksum              36890