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_7707485
_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            'C97 H130 Ga2 N4 Na2 O10'
_chemical_formula_weight         1697.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_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                 100.355(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.7044(13)
_cell_length_b                   15.9646(10)
_cell_length_c                   28.8066(13)
_cell_measurement_reflns_used    4672
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.2440
_cell_measurement_theta_min      3.2510
_cell_volume                     9366.6(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXT-2014/5
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur EOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21670
_diffrn_reflns_point_group_measured_fraction_full 0.708
_diffrn_reflns_point_group_measured_fraction_max 0.708
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.929
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_description       plate
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
;
 Flack x determined using 2458 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1174
_refine_ls_number_reflns         11721
_refine_ls_number_restraints     1044
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0944P)^2^+28.2874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1814
_reflns_Friedel_coverage         0.419
_reflns_Friedel_fraction_full    0.418
_reflns_Friedel_fraction_max     0.418
_reflns_number_gt                9235
_reflns_number_total             11721
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01199e25.cif
_cod_data_source_block           gabiannaco3
_cod_depositor_comments
'Adding full bibliography for 7707480--7707489.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7707485
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.699
_shelx_estimated_absorpt_t_max   0.916
_shelx_res_checksum              38236
_shelx_hkl_checksum              50388