Dehydrodechlorination of Methylene Chloride, Chloroform, and Chlorodiphenylmethane in the Presence of Ga/N Lewis Pairs
Son, Jung-Ho; Tamang, Sem Raj; Fostvedt, Jade I.; Hoefelmeyer, James D.; Organometallics 36 (2017) 474–; doi:10.1021/acs.organomet.6b00867

data_4086848
_publ_section_title
;
 Dehydrodechlorination of Methylene Chloride, Chloroform, and
 Chlorodiphenylmethane in the Presence of Ga/N Lewis Pairs
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              474
_journal_paper_doi               10.1021/acs.organomet.6b00867
_journal_volume                  36
_journal_year                    2017
_chemical_formula_moiety         'C18 H12 Cl3 Ga2 N2, Cl4 Ga, C H Cl3'
_chemical_formula_sum            'C19 H13 Cl10 Ga3 N2'
_chemical_formula_weight         832.97
_chemical_name_common
'bis-&#x00B5;-(quinolin-8-yl)-&#x00B5;-chloro-dichlorodigallium(III) tetra-chlorogallate chloroform solvate ; 4'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 98.179(2)
_cell_angle_gamma                110.072(2)
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_cell_length_c                   16.445(4)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.45
_cell_volume                     1421.4(6)
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_computing_data_collection       'Bruker APEX2'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
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_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.587
_diffrn_reflns_theta_min         2.126
_exptl_absorpt_coefficient_mu    3.777
_exptl_absorpt_correction_T_max  0.310
_exptl_absorpt_correction_T_min  0.099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.31
_refine_diff_density_max         3.520
_refine_diff_density_min         -2.015
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0552
_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^)+(0.0703P)^2^+11.6517P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1490
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4838
_reflns_number_total             5254
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00867_si_001.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 4086847--4086852.cif.'
_cod_database_code               4086848
_shelxl_version_number           2013-4
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