Design and Synthesis of Capped-Paddlewheel-Based Porous Coordination Cages
Lorzing, Gregory; Gosselin, Eric; Lindner, Brian S.; Bhattacharjee, Rameswar; Yap, Glenn; Caratzoulas, Stavros; Bloch, Eric D.; Chemical Communications  (2019) –; doi:10.1039/C9CC05002G

data_7123863
_publ_section_title
;
 Design and Synthesis of Capped-Paddlewheel-Based Porous Coordination
 Cages
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC05002G
_journal_year                    2019
_chemical_formula_sum            'C216 H192 Mo12 N24 O24'
_chemical_formula_weight         4659.20
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-04-26 deposited with the CCDC.    2019-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.339(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.8973(9)
_cell_length_b                   26.7784(8)
_cell_length_c                   32.6584(11)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      50.34
_cell_measurement_theta_min      3.30
_cell_volume                     25228.9(14)
_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-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0824
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            86764
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        50.592
_diffrn_reflns_theta_max         50.592
_diffrn_reflns_theta_min         2.711
_exptl_absorpt_coefficient_mu    5.172
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.4513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX3 (Bruker, 2015)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_description       Block
_exptl_crystal_F_000             9408
_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.176
_refine_diff_density_max         2.707
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1095
_refine_ls_number_reflns         13147
_refine_ls_number_restraints     2514
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.1077
_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^)+(0.1345P)^2^+1004.0885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2741
_refine_ls_wR_factor_ref         0.3152
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9563
_reflns_number_total             13147
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc05002g2.cif
_cod_data_source_block           eric153_sq
_cod_database_code               7123863
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.276
_shelx_estimated_absorpt_t_max   0.463
_shelx_res_checksum              7220
_shelx_fab_checksum              62709