Insights on the electron-donating and withdrawing effect of the functional groups on mechanochemical dehydrochlorination reactions
Marti-Rujas, javier; Guo, Fang; Wang, Zhen; Zhang, Jinjing; Li, Hai Tao; Famulari, Antonino; Dalton Trans.  (2017) –; doi:10.1039/C7DT01710C

data_7043420
_publ_section_title
;
 Insights on the electron-donating and withdrawing effect of the
 functional groups on mechanochemical dehydrochlorination reactions
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01710C
_journal_year                    2017
_chemical_formula_sum            'C34 H30 Cl4 Cu F12 N2'
_chemical_formula_weight         899.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-10 deposited with the CCDC.
2017-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.605(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3630(4)
_cell_length_b                   13.3324(6)
_cell_length_c                   31.8280(16)
_cell_measurement_reflns_used    7468
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      65.79
_cell_measurement_theta_min      2.80
_cell_volume                     3525.2(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD ApexII Area detector'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_number            3006
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        66.009
_diffrn_reflns_theta_max         66.009
_diffrn_reflns_theta_min         2.795
_diffrn_source                   'fine-cocus sealed tube'
_exptl_absorpt_coefficient_mu    4.519
_exptl_absorpt_correction_T_max  0.3231
_exptl_absorpt_correction_T_min  0.3125
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_description       block
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.705
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0330P)^2^+26.0703P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1149
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2885
_reflns_number_total             3006
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01710c2.cif
_cod_data_source_block           2
_cod_database_code               7043420
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.465
_shelx_estimated_absorpt_t_max   0.714
_shelx_res_checksum              36306