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_7126685
_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         'C56 H66 Co'
_chemical_formula_sum            'C56 H66 Co'
_chemical_formula_weight         798.01
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-05-20
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_audit_update_record
;
2020-05-18 deposited with the CCDC.	2020-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.350(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.579(7)
_cell_length_b                   14.548(6)
_cell_length_c                   17.555(9)
_cell_measurement_reflns_used    2945
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      24.6
_cell_measurement_theta_min      2.18
_cell_volume                     4486(3)
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2002)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19122
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         2.131
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2007/2 (Bruker,2007) was used for absorption correction.
wR2(int) was 0.0751 before and 0.0450 after correction.
The Ratio of minimum to maximum transmission is 0.8877.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_description       block
_exptl_crystal_F_000             1716
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.012
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         5057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0521
_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^)+(0.0788P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1489
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3324
_reflns_number_total             5057
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc03559a2.cif
_cod_data_source_block           cotblb
_cod_depositor_comments
'Adding full bibliography for 7126685--7126689.cif.'
_cod_database_code               7126685
_nottingham_internal_coll_name   COTBLB
_nottingham_internal_coll_number 11232
_nottingham_internal_coll_client TB/DLK
_nottingham_internal_coll_type   sphere
_nottingham_internal_coll_frame_method \w
_nottingham_internal_coll_frame_time 30
_nottingham_internal_coll_frame_width 0.3
_nottingham_internal_coll_user   TB
_nottingham_internal_coll_date   05/03/2012
_nottingham_internal_coll_location NOTTS
_nottingham_internal_process_date 06/03/2012
_nottingham_internal_process_user TB
_nottingham_internal_solution_date 18/12/2012
_nottingham_internal_solution_user TB
_nottingham_internal_refinement_date 18/12/2012
_nottingham_internal_refinement_user TB
_nottingham_internal_validation_date 29/5/2014
_nottingham_internal_validation_user pczwl
_nottingham_internal_archive_date 29/5/2014
_shelxl_version_number           2013-2
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5)
2.b 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              71251
_shelx_hkl_checksum              24443
_olex2_exptl_crystal_mounting_method 'mounted in fomblin film on micromount'