A new anilido-imine compound containing o-OMe-anilinyl derived from an unexpected adduct: Synthesis, crystal structure and its coordination capability
Su, Qing; Li, Pei; He, Mina; Wu, Qiaolin; Ye, Ling; Mu, Ying; Ma, Yudan; Comptes Rendus Chimie 17 (2014) 377–385; doi:10.1016/j.crci.2013.09.005

data_1566115
_publ_section_title
;
 A new anilido-imine compound containing o-OMe-anilinyl derived from an
 unexpected adduct: Synthesis, crystal structure and its coordination
 capability
;
_journal_issue                   4
_journal_name_full               'Comptes Rendus Chimie'
_journal_page_first              377
_journal_page_last               385
_journal_paper_doi               10.1016/j.crci.2013.09.005
_journal_volume                  17
_journal_year                    2014
_chemical_formula_moiety         'C21 H21 F N2 O2'
_chemical_formula_sum            'C21 H21 F N2 O2'
_chemical_formula_weight         352.40
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.84(3)
_cell_angle_beta                 67.39(3)
_cell_angle_gamma                76.59(3)
_cell_formula_units_Z            4
_cell_length_a                   12.268(3)
_cell_length_b                   12.391(3)
_cell_length_c                   13.236(3)
_cell_measurement_reflns_used    8897
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.23
_cell_volume                     1779.5(9)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       RAPID-AUTO
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics    SHELXTL-XP
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       '\w 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  0.1075
_diffrn_reflns_av_sigmaI/netI    0.1542
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17311
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9890
_exptl_absorpt_correction_T_min  0.9656
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.037(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         7949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.2130
_refine_ls_R_factor_gt           0.1258
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3184
_refine_ls_wR_factor_ref         0.3737
_reflns_number_gt                3661
_reflns_number_total             7949
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            CRC-2014-17-377.cif
_cod_data_source_block           1
_cod_original_cell_volume        1779.5(6)
_cod_original_sg_symbol_H-M      P-1
_cod_depositor_comments
;

2022-03-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C42 H42 F2 N4 O4'
_cod_original_formula_weight         704.80
_cod_original_formula_moiety         'C42 H42 F2 N4 O4'
_cod_original_formula_units_Z            2
_cod_database_code               1566115