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_4086850
_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         'C15 H13 Cl2 Ga N2'
_chemical_formula_sum            'C15 H13 Cl2 Ga N2'
_chemical_formula_weight         361.89
_chemical_name_common
'dichloro(2-methylpiridinyl)(quinolin-8-yl)gallium(III); 3'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 92.669(15)
_cell_angle_gamma                90
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_cell_length_b                   16.333(15)
_cell_length_c                   11.686(11)
_cell_measurement_reflns_used    15250
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.144
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_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14904
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.365
_diffrn_reflns_theta_min         2.144
_exptl_absorpt_coefficient_mu    2.156
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_correction_T_min  0.477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            cololress
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_exptl_crystal_size_min          0.160
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_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.252
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0086P)^2^+2.6140P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0640
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2545
_reflns_number_total             2775
_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_original_cell_volume        1517(2)
_cod_database_code               4086850
_shelx_estimated_absorpt_t_min   0.465
_shelx_estimated_absorpt_t_max   0.724
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_shelx_res_checksum              81441
_shelx_hkl_checksum              13184