A novel supramolecular magnesoborate framework with snowflake-like channels built by unprecedented huge B <sub>69</sub> cluster cages
Wang, Jia-Jia; Yang, Guo-Yu; Chemical Communications 53 (2017) 10398–10401; doi:10.1039/C7CC05404A

data_1546836
_publ_section_title
;
 A novel supramolecular magnesoborate framework with snowflake-like
 channels built by unprecedented huge B <sub>69</sub> cluster cages
;
_journal_issue                   75
_journal_name_full               'Chemical Communications'
_journal_page_first              10398
_journal_page_last               10401
_journal_paper_doi               10.1039/C7CC05404A
_journal_volume                  53
_journal_year                    2017
_chemical_formula_sum            'C0 H18 B69 Mg7 N0 O126'
_chemical_formula_weight         2950.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           163
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-04-20 deposited with the CCDC.
2017-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   26.1715(2)
_cell_length_b                   26.1715(2)
_cell_length_c                   15.38620(10)
_cell_measurement_reflns_used    18780
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.9425
_cell_measurement_theta_min      3.3746
_cell_volume                     9126.81(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            43517
_diffrn_reflns_theta_full        67.05
_diffrn_reflns_theta_max         67.05
_diffrn_reflns_theta_min         4.85
_exptl_absorpt_coefficient_mu    1.149
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55308
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2910
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.00030(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         5399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0848P)^2^+4.4155P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1438
_reflns_number_gt                4847
_reflns_number_total             5399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc05404a2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-31c
_cod_original_formula_sum        'C0 B69 H18 Mg7 N0 O126'
_cod_database_code               1546836