[Bi<sub>6</sub>Mo<sub>3</sub>(CO)<sub>9</sub>]<sup>4-</sup>: a multiple local σ-aromatic cluster containing a distorted Bi<sub>6</sub> triangular prism.
Qiao, Lei; Chen, Dandan; Zhu, Jun; Muñoz-Castro, Alvaro; Sun, Zhong-Ming; Chemical communications (Cambridge, England) 57 (2021) 3656–3659; doi:10.1039/d1cc00734c

data_7128009
_publ_section_title
;
 [Bi<sub>6</sub>Mo<sub>3</sub>(CO)<sub>9</sub>]<sup>4-</sup>: a multiple
 local \s-aromatic cluster containing a distorted Bi<sub>6</sub>
 triangular prism.
;
_journal_issue                   30
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3656
_journal_page_last               3659
_journal_paper_doi               10.1039/d1cc00734c
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'Bi3 C6 Mo2 O6, 3(C18 H36 K N2 O6)'
_chemical_formula_sum            'C60 H108 Bi3 K3 Mo2 N6 O24'
_chemical_formula_weight         2233.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-01-06
_audit_creation_method
;
Olex2 1.3-beta
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-01-11 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.1840(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.46390(10)
_cell_length_b                   14.44110(10)
_cell_length_c                   27.5222(2)
_cell_measurement_reflns_used    23906
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.0460
_cell_measurement_theta_min      4.3470
_cell_volume                     7849.45(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement
'olex2.refine 1.3-beta (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3-beta (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -30.00  39.00   0.50    0.50    --    0.00  82.00  30.00  138
  2  \w    -39.00  33.00   0.50    0.50    --    0.00 -82.00  90.00  144
  3  \w     95.00 177.00   0.50    0.98    --  101.60  82.00 150.00  164
  4  \w     15.00 124.00   0.50    0.98    --  101.60 -57.00-150.00  218
  5  \w     73.00 191.00   0.50    0.98    --  101.60  19.00  90.00  236
  6  \w     12.00 132.00   0.50    0.98    --  101.60 -77.00-150.00  240
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0009158000
_diffrn_orient_matrix_UB_12      -0.0218922000
_diffrn_orient_matrix_UB_13      -0.0549826000
_diffrn_orient_matrix_UB_21      -0.0763025000
_diffrn_orient_matrix_UB_22      -0.0213629000
_diffrn_orient_matrix_UB_23      -0.0118567000
_diffrn_orient_matrix_UB_31      -0.0161485000
_diffrn_orient_matrix_UB_32      0.1021751000
_diffrn_orient_matrix_UB_33      -0.0142220000
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            33908
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.412
_diffrn_reflns_theta_min         4.371
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    17.535
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28815
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic grayish black'
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_description       needle
_exptl_crystal_F_000             4368
_refine_diff_density_max         1.290
_refine_diff_density_min         -1.832
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         15571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+9.8002P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0860
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14133
_reflns_number_total             15571
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc00734c2.cif
_cod_data_source_block           ql
_cod_depositor_comments
;
Adding full bibliography for 7128008--7128009.cif.

2025-03-31
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C120 H216 Bi6 K6 Mo4 N12 O48'
_cod_original_formula_weight         4467.28
_cod_original_formula_moiety         '2(Bi3 C6 Mo2 O6), 6(C18 H36 K N2 O6)'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        7849.45(9)
_cod_database_code               7128009
_shelxl_version_number           2013-2
_reflns_odcompleteness_completeness 98.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C30(H30a,H30b), C32(H32a,H32b), C47(H47a,H47b), C29(H29a,H29b), C46(H46a,
 H46b), C19(H19a,H19b), C53(H53a,H53b), C20(H20a,H20b), C16(H16a,H16b),
 C36(H36a,H36b), C45(H45a,H45b), C11(H11a,H11b), C52(H52a,H52b), C21(H21a,H21b),
  C13(H13a,H13b), C50(H50a,H50b), C39(H39a,H39b), C35(H35a,H35b), C8(H8a,H8b),
 C49(H49a,H49b), C31(H31a,H31b), C15(H15a,H15b), C33(H33a,H33b), C5(H5a,H5b),
 C17(H17a,H17b), C51(H51a,H51b), C54(H54a,H54b), C38(H38a,H38b), C34(H34a,H34b),
  C48(H48a,H48b), C6(H6a,H6b), C10(H10a,H10b), C18(H18a,H18b), C22(H22a,H22b),
 C26(H26a,H26b), C25(H25a,H25b), C12(H12a,H12b), C4(H4a,H4b), C9(H9a,H9b),
 C37(H37a,H37b), C7(H7a,H7b), C28(H28a,H28b), C3(H3a,H3b), C14(H14a,H14b),
 C40(H40a,H40b), C24(H24a,H24b), C44(H44a,H44b), C27(H27a,H27b), C23(H23a,H23b),
  C2(H2a,H2b), C1(H1a,H1b), C42(H42a,H42b), C43(H43a,H43b), C41(H41a,H41b)
;
_shelx_res_checksum              21924
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.478
_oxdiff_exptl_absorpt_empirical_full_min 0.472