Bis[(1<i>Z</i>,3<i>Z</i>)-1,3-bis(4-fluorophenyl)-<i>N</i>,<i>N</i>'-diphenylpropanediiminato]magnesium(II)
Huang, Bor-Hunn; Peng, Ya-Liu; Lin, Chu-Chieh; Acta Crystallographica Section E 62 (2006) m1977–m1978; doi:10.1107/S1600536806027954

data_2209904
_publ_section_title
Bis[(1<i>Z</i>,3<i>Z</i>)-1,3-bis(4-fluorophenyl)-<i>N</i>,<i>N</i>'-diphenylpropanediiminato]magnesium(II)
_journal_coeditor_code           IS2065
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1977
_journal_page_last               m1978
_journal_paper_doi               10.1107/S1600536806027954
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Mg (C27 H19 F2 N2)2]'
_chemical_formula_moiety         'C54 H38 F4 Mg N4'
_chemical_formula_sum            'C54 H38 F4 Mg N4'
_chemical_formula_weight         843.19
_chemical_name_systematic
Bis[(1Z,3Z)-1,3-bis(4-fluorophenyl)-N,N'-diphenylpropanediiminato]magnesium(II)
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.2010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.0564(15)
_cell_length_b                   10.5743(7)
_cell_length_c                   19.4356(13)
_cell_measurement_reflns_used    2674
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.870
_cell_measurement_theta_min      2.288
_cell_volume                     4353.0(5)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12188
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0567P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1128
_reflns_number_gt                2339
_reflns_number_total             4270
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2065.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2209904
_cod_database_fobs_code          2209904