Organic Electron Delocalization Modulated by Ligand Charge States in [L<sub>2</sub>M]<sup> <i>n-</i> </sup> Complexes of Group 13 Ions.
Arnold, Amela; Sherbow, Tobias J.; Sayler, Richard I.; Britt, R. David; Thompson, Emily J.; Muñoz, M Teresa; Fettinger, James C.; Berben, Louise A.; Journal of the American Chemical Society 141 (2019) 15792–15803; doi:10.1021/jacs.9b05602

data_4133694
_publ_section_title
;
 Organic Electron Delocalization Modulated by Ligand Charge States in
 [L<sub>2</sub>M]<sup> <i>n-</i> </sup> Complexes of Group 13 Ions.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15792
_journal_page_last               15803
_journal_paper_doi               10.1021/jacs.9b05602
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety
'C66 H54 Ga N6 Na O4, 2.68(C6 H6), 0.32(C4 H8 O)'
_chemical_formula_sum            'C83.36 H72.64 Ga N6 Na O4.32'
_chemical_formula_weight         1320.26
_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
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90.799(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7198(5)
_cell_length_b                   15.4675(7)
_cell_length_c                   39.951(2)
_cell_measurement_reflns_used    7517
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      70.34
_cell_measurement_theta_min      4.38
_cell_volume                     6623.6(5)
_computing_cell_refinement       'SAINT (8.37a) (Bruker, 2016)'
_computing_data_collection       'Apex2 (2014.9-1) (Bruker, 2014)'
_computing_data_reduction        'SAINT (8.37a) (Bruker, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1099
_diffrn_reflns_av_unetI/netI     0.1366
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            30982
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.961
_diffrn_reflns_theta_min         2.857
_exptl_absorpt_coefficient_mu    1.100
_exptl_absorpt_correction_T_max  0.7806
_exptl_absorpt_correction_T_min  0.6584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       Block
_exptl_crystal_F_000             2765
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.096
_refine_diff_density_max         2.281
_refine_diff_density_min         -1.273
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         12556
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1698
_refine_ls_R_factor_gt           0.1284
_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^)+(0.1200P)^2^+100.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3103
_refine_ls_wR_factor_ref         0.3455
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8659
_reflns_number_total             12556
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b05602_si_001.cif
_cod_data_source_block           AMA17JF2MI
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        6623.6(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4133694
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.759
_shelx_estimated_absorpt_t_max   0.902
_shelx_res_checksum              71965
_shelx_hkl_checksum              69618