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_7126686
_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 Ga, C6 D6, Ga I4'
_chemical_formula_sum            'C62 H66 D6 Ga2 I4'
_chemical_formula_weight         1470.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-05-19
_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                 109.962(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2172(2)
_cell_length_b                   30.7592(5)
_cell_length_c                   16.4155(3)
_cell_measurement_reflns_used    17430
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.5620
_cell_measurement_theta_min      2.8680
_cell_volume                     5798.18(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
(compiled Mar 18 2013,11:47:30)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
(compiled Mar 18 2013,11:47:30)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
(compiled Mar 18 2013,11:47:30)
;
_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      120(2)
_diffrn_detector_area_resol_mean 10.6296
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'GV1000, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1224880000
_diffrn_orient_matrix_UB_12      -0.0176670000
_diffrn_orient_matrix_UB_13      -0.0119051000
_diffrn_orient_matrix_UB_21      -0.0055462000
_diffrn_orient_matrix_UB_22      -0.0210205000
_diffrn_orient_matrix_UB_23      -0.0865362000
_diffrn_orient_matrix_UB_31      0.0544603000
_diffrn_orient_matrix_UB_32      -0.0418752000
_diffrn_orient_matrix_UB_33      0.0483928000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            42377
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.962
_diffrn_reflns_theta_min         2.873
_diffrn_source                   'GV1000 (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    18.130
_exptl_absorpt_correction_T_max  0.663
_exptl_absorpt_correction_T_min  0.257
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
(compiled Mar 18 2013,11:47:30)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_description       needle
_exptl_crystal_F_000             2872
_exptl_crystal_size_max          0.1436
_exptl_crystal_size_mid          0.0417
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.128
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         11626
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0455P)^2^+8.9308P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0972
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9788
_reflns_number_total             11626
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc03559a2.cif
_cod_data_source_block           gatblc
_cod_depositor_comments
'Adding full bibliography for 7126685--7126689.cif.'
_cod_database_code               7126686
_nottingham_internal_coll_name   GATBLC
_nottingham_internal_coll_number 12405
_nottingham_internal_coll_client TB/DLK
_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   28/04/2013
_nottingham_internal_coll_location NOTTS
_nottingham_internal_process_date 29/04/2013
_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 29/5/20914
_nottingham_internal_validation_user pczwl
_nottingham_internal_archive_date 29/5/2014
_shelxl_version_number           2014-3
_chemical_oxdiff_formula         'C62 H72 Ga2 I4'
_chemical_oxdiff_usercomment
'GATBLC #12405 MOUNTED IN FOMBLIN ON A MICROMOUNT FOR TB/DLK'
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_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. Restrained distances
 C58-C57 \\sim C59-C58 \\sim C60-C59 \\sim C61-C60 \\sim C62-C57 \\sim C62-C61
 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C31(H31), C32(H32), C33(H33), C57(D57), C58(D58),
 C59(D59), C60(D60), C61(D61), C62(D62)
3.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), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,
 H45C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,
 H55B,H55C), C56(H56A,H56B,H56C)
;
_shelx_res_checksum              80010
_shelx_hkl_checksum              78612
_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'