Synthesis and Structures of Cyclopropanedicarboxylate Gallium Complexes
Novikov, Roman A.; Potapov, Konstantin V.; Chistikov, Daniil N.; Tarasova, Anna V.; Grigoriev, Michail S.; Timofeev, Vladimir P.; Tomilov, Yury V.; Organometallics 34 (2015) 4238–; doi:10.1021/acs.organomet.5b00399

data_4087611
_publ_section_title
;
 Synthesis and Structures of Cyclopropanedicarboxylate Gallium Complexes
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4238
_journal_paper_doi               10.1021/acs.organomet.5b00399
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C21 H30 Ga O12, 3(Br4 Ga)'
_chemical_formula_sum            'C21 H30 Br12 Ga4 O12'
_chemical_formula_weight         1712.25
_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_Hall           '-P 4bc'
_space_group_name_H-M_alt        'P 42/n :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.1557(3)
_cell_length_b                   25.1557(3)
_cell_length_c                   14.7095(4)
_cell_measurement_reflns_used    6111
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.36
_cell_measurement_theta_min      3.23
_cell_volume                     9308.3(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Bruker KAPPA APEX II area-detector diffractometer'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1188
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            71568
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         4.131
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.638
_exptl_absorpt_correction_T_max  0.365
_exptl_absorpt_correction_T_min  0.145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.444
_exptl_crystal_description       fragment
_exptl_crystal_F_000             6368
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.539
_refine_diff_density_min         -1.384
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0264P)^2^+57.5352P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0950
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5277
_reflns_number_total             8160
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00399_si_004.cif
_cod_data_source_block           TOM
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               4087611
_shelx_estimated_absorpt_t_min   0.116
_shelx_estimated_absorpt_t_max   0.365
_shelxl_version_number           2014-3
_shelx_res_checksum              78645
_shelx_hkl_checksum              68504