Activation and modification of carbon dioxide by redox-active low-valent gallium species.
Dodonov, Vladimir A.; Kushnerova, Olga A.; Baranov, Evgeny V.; Novikov, Alexander S.; Fedushkin, Igor L.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 8899–8906; doi:10.1039/d1dt01199e

data_7707486
_publ_section_title
;
 Activation and modification of carbon dioxide by redox-active low-valent
 gallium species.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8899
_journal_page_last               8906
_journal_paper_doi               10.1039/d1dt01199e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C51 H75 Cl Ga N2 Na O4 Si'
_chemical_formula_weight         936.38
_space_group_crystal_system      orthorhombic
_space_group_IT_number           40
_space_group_name_Hall           'A 2 -2a'
_space_group_name_H-M_alt        'A m a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-04 deposited with the CCDC.	2021-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.4444(7)
_cell_length_b                   17.6536(6)
_cell_length_c                   14.8679(5)
_cell_measurement_reflns_used    9706
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.10
_cell_measurement_theta_min      2.31
_cell_volume                     5103.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35057
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.991
_diffrn_reflns_theta_min         2.307
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.8497
_exptl_absorpt_correction_T_min  0.7687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_description       prism
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.597
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.202
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
;
 Flack x determined using 2677 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.026(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         6304
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0552P)^2^+2.7493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0917
_reflns_Friedel_coverage         0.915
_reflns_Friedel_fraction_full    0.979
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                5936
_reflns_number_total             6304
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01199e25.cif
_cod_data_source_block           gabianclotmsnam
_cod_depositor_comments
'Adding full bibliography for 7707480--7707489.cif.'
_cod_database_code               7707486
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.692
_shelx_estimated_absorpt_t_max   0.877
_shelx_res_checksum              45109
_shelx_hkl_checksum              82457