Homoleptic hexa- and penta-coordinated gallium(I) amide complexes of ruthenium and molybdenum.
Bühler, Raphael; Weininger, Richard J. J.; Stephan, Johannes; Muhr, Maximilian; Bock, Balasai M.-T.; Gemel, Christian; Fischer, Roland A.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 17162–17168; doi:10.1039/d4dt00823e

data_7715800
_publ_section_title
;
 Homoleptic hexa- and penta-coordinated gallium(I) amide complexes of
 ruthenium and molybdenum.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17162
_journal_page_last               17168
_journal_paper_doi               10.1039/d4dt00823e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C54 H108 Ga6 Mo N6'
_chemical_formula_weight         1355.72
_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_method
;
FinalCif V106 by Daniel Kratzert, Freiburg 2024,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-03-18 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.221(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.9295(18)
_cell_length_b                   21.9030(15)
_cell_length_c                   24.2260(15)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.398
_cell_measurement_theta_min      2.405
_cell_volume                     12819.0(15)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection
'Bruker BIS V6.2.16/2021-10-23 && APEX4 2022.10-0'
_computing_data_reduction        'SAINT V8.40B'
_computing_molecular_graphics
;Mercury (Macrae, 2008), PLATON
(Spek, 2011)
;
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement
'SHELXL (Sheldrick, 2015), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.5
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-angle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Duo'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            776202
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.413
_diffrn_reflns_theta_min         2.042
_diffrn_source                   'IMS microsource'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.709
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       block
_exptl_crystal_F_000             5616
_exptl_crystal_size_max          0.428
_exptl_crystal_size_mid          0.339
_exptl_crystal_size_min          0.278
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1436
_refine_ls_number_reflns         26306
_refine_ls_number_restraints     739
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0198
_refine_ls_shift/su_max          0.070
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0164P)^2^+12.2342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0441
_refine_ls_wR_factor_ref         0.0466
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23435
_reflns_number_total             26306
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00823e2.cif
_cod_data_source_block           mo_BueRa30_0m_a
_cod_depositor_comments
'Adding full bibliography for 7715799--7715800.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7715800
_diffrn_measurement_ambient_temperature_make 'Oxford Cryostream'
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              54645