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_4087609
_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         'C15 H24 Ga O12, 3(Br4 Ga), C H2 Cl2'
_chemical_formula_sum            'C16 H26 Br12 Cl2 Ga4 O12'
_chemical_formula_weight         1719.07
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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            4
_cell_length_a                   13.9506(6)
_cell_length_b                   15.3484(6)
_cell_length_c                   20.9664(10)
_cell_measurement_reflns_used    3697
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.02
_cell_measurement_theta_min      3.03
_cell_volume                     4489.3(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 0.992
_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  0.1004
_diffrn_reflns_av_unetI/netI     0.1340
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28283
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         4.100
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.218
_exptl_absorpt_correction_T_max  0.200
_exptl_absorpt_correction_T_min  0.0858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.543
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.180
_refine_diff_density_max         3.214
_refine_diff_density_min         -1.604
_refine_diff_density_rms         0.265
_refine_ls_abs_structure_details
;
 Flack x determined using 1544 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.045(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7844
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1584
_refine_ls_R_factor_gt           0.0842
_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^)+(0.1139P)^2^+58.9999P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1951
_refine_ls_wR_factor_ref         0.2332
_reflns_Friedel_coverage         0.799
_reflns_Friedel_fraction_full    0.964
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                4614
_reflns_number_total             7844
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00399_si_003.cif
_cod_data_source_block           T81
_cod_database_code               4087609
_shelx_estimated_absorpt_t_min   0.087
_shelx_estimated_absorpt_t_max   0.199
_shelxl_version_number           2014-3
_shelx_res_checksum              97531
_shelx_hkl_checksum              44930