A transition metal-gallium cluster formed via insertion of "GaI".
Blundell, Toby J.; Taylor, Laurence J.; Valentine, Andrew J.; Lewis, William; Blake, Alexander J.; McMaster, Jonathan; Kays, Deborah L.; Chemical communications (Cambridge, England) 56 (2020) 8139–8142; doi:10.1039/d0cc03559a

data_7126689
_publ_section_title
;
 A transition metal-gallium cluster formed via insertion of
 &quot;GaI&quot;.
;
_journal_issue                   58
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8139
_journal_page_last               8142
_journal_paper_doi               10.1039/d0cc03559a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C28 H33 Co Ga3 I5, C4 H8 Ga I3 O'
_chemical_formula_sum            'C32 H41 Co Ga4 I8 O'
_chemical_formula_weight         1794.66
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-06-17
_audit_creation_method
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_audit_update_record
;
2020-05-18 deposited with the CCDC.	2020-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.025(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.1625(9)
_cell_length_b                   13.8708(6)
_cell_length_c                   17.0402(8)
_cell_measurement_reflns_used    5774
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.8352
_cell_measurement_theta_min      3.7692
_cell_volume                     4677.7(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.3613
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details
;
  1 omega -111.00  -28.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.6627  -57.0000   30.0000 83

  2 omega   54.00   89.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       43.6627 -125.0000   30.0000 35

  3 omega   -4.00   62.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       43.6627  -38.0000 -150.0000 66

  4 omega -103.00  -40.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -60.0000  -30.0000  120.0000 63

  5 omega   33.00   68.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000 -150.0000 35

  6 omega   33.00   61.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000  150.0000 28

  7 omega   42.00   98.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -95.0000  -60.0000 56

  8 omega   39.00   88.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -95.0000   90.0000 49

  9 omega   33.00   60.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000 -120.0000 27

 10 omega   41.00   68.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000  120.0000 27

 11 omega   32.00   71.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -24.0000   16.0000 39

 12 omega   46.00   77.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000  -30.0000 31

 13 omega   36.00  112.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472 -125.0000 -180.0000 76

 14 omega   39.00   65.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000 -180.0000 26

 15 omega   88.00  149.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   45.0000  -30.0000 61

 16 omega   39.00   66.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000  -60.0000 27

 17 omega   38.00   65.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000 -180.0000 27

 18 omega   42.00   74.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000    0.0000 32

 19 omega  -69.00   25.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.6627   57.0000 -180.0000 94

 20 omega  -69.00   16.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.6627   57.0000   30.0000 85

 21 omega -112.00  -19.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.6627  -57.0000 -120.0000 93
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0084729000
_diffrn_orient_matrix_UB_12      0.0052837000
_diffrn_orient_matrix_UB_13      -0.0746524000
_diffrn_orient_matrix_UB_21      -0.0874798000
_diffrn_orient_matrix_UB_22      0.0338635000
_diffrn_orient_matrix_UB_23      -0.0197583000
_diffrn_orient_matrix_UB_31      0.0276651000
_diffrn_orient_matrix_UB_32      0.1055622000
_diffrn_orient_matrix_UB_33      0.0100638000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1043
_diffrn_reflns_av_unetI/netI     0.0930
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27808
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.011
_diffrn_reflns_theta_min         3.892
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    46.944
_exptl_absorpt_correction_T_max  0.329
_exptl_absorpt_correction_T_min  0.091
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.0635
_exptl_crystal_size_min          0.0434
_refine_diff_density_max         2.799
_refine_diff_density_min         -2.478
_refine_diff_density_rms         0.379
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         9227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.0922
_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^)+(0.1530P)^2^+10.1289P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2288
_refine_ls_wR_factor_ref         0.2667
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5988
_reflns_number_total             9227
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc03559a2.cif
_cod_data_source_block           gatbla
_cod_depositor_comments
'Adding full bibliography for 7126685--7126689.cif.'
_cod_database_code               7126689
_nottingham_internal_coll_name   GATBLA
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'omega scans'
_nottingham_internal_coll_frame_time '20.0000, 80.0000'
_nottingham_internal_coll_frame_width 1.0000
_nottingham_internal_coll_user   pcxtb
_nottingham_internal_coll_date   16/05/2014
_nottingham_internal_coll_location NOTTS
_nottingham_internal_process_date 11/12/2012
_nottingham_internal_process_user pcxtb
_nottingham_internal_solution_date 19/05/2014
_nottingham_internal_solution_user pcxtb
_nottingham_internal_refinement_date 19/05/2014
_nottingham_internal_refinement_user pcxtb
_nottingham_internal_validation_date 24/6/2014
_nottingham_internal_validation_user pczwl
_nottingham_internal_archive_date 24/6/2014
_shelxl_version_number           2014-3
_chemical_oxdiff_formula         'C32 H41 Ga4 I8 Co O'
_chemical_oxdiff_usercomment
'GATBLA #12111 MOUNTED IN FOMBLIN ON A MICROMOUNT FOR TB/DLK'
_reflns_odcompleteness_completeness 99.36
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_shelx_res_checksum              16975
_shelx_hkl_checksum              78652
_olex2_exptl_crystal_mounting_method 'mounted in fomblin film on micromount'
_olex2_submission_special_instructions 'No special instructions were received'