Synthesis and characterization of low-nuclearity lantern-type porous coordination cages.
Taggart, Garrett A.; Lorzing, Gregory R.; Dworzak, Michael R.; Yap, Glenn P. A.; Bloch, Eric D.; Chemical communications (Cambridge, England) 56 (2020) 8924–8927; doi:10.1039/d0cc03266b

data_7126728
_publ_section_title
;
 Synthesis and characterization of low-nuclearity lantern-type porous
 coordination cages.
;
_journal_issue                   63
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8924
_journal_page_last               8927
_journal_paper_doi               10.1039/d0cc03266b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C86 H56 Mo4 O19, C84 H56 Cl Mo4 O16'
_chemical_formula_sum            'C170 H112 Cl Mo8 O35'
_chemical_formula_weight         3517.56
_chemical_properties_physical    Efflorescent,Oxygen-sensitive
_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
;
2020-04-23 deposited with the CCDC.	2020-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.794(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.8297(7)
_cell_length_b                   26.2957(15)
_cell_length_c                   27.2919(13)
_cell_measurement_reflns_used    2019
_cell_measurement_temperature    175(2)
_cell_measurement_theta_max      37.92
_cell_measurement_theta_min      3.36
_cell_volume                     9013.0(8)
_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      175(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19304
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        40.010
_diffrn_reflns_theta_max         40.010
_diffrn_reflns_theta_min         3.309
_exptl_absorpt_coefficient_mu    5.082
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.6435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       plate
_exptl_crystal_F_000             3530
_exptl_crystal_size_max          0.079
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.039
_refine_diff_density_max         1.021
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2825
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0350P)^2^+65.4349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1398
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2144
_reflns_number_total             2825
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc03266b2.cif
_cod_data_source_block           eric398_sq_sq
_cod_depositor_comments
'Adding full bibliography for 7126725--7126728.cif.'
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7126728
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.690
_shelx_estimated_absorpt_t_max   0.826
_shelx_res_checksum              60326
_shelx_fab_checksum              22923