Synthesis, Molecular Structure, and Properties of a Neutral Schiff Base Phenolic Complex of Magnesium
Valery R. Polyakov; Vijay Sharma; Carolyn L. Crankshaw; David Piwnica-Worms; Inorganic Chemistry 37 (1998) 4740–4742; doi:10.1021/ic971466u

data_4322966
_publ_contact_author_address
;     Mallincrodt Institute of Radiology
      Washington University Medical School
      P.O. Box 8225
      510 South Kingshighway Bouleward
      St. Louis, MO 63110-1076
      USA

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_publ_contact_author_email       piwnica-worms@mirlink.wustl.edu
_publ_contact_author_fax         '+1 (314) 362-0152'
_publ_contact_author_name        'Dr. David Piwnica-Worms'
_publ_contact_author_phone       '+1 (314) 362-9356'
_publ_section_title
;
 Synthesis, Molecular Structure, and Properties of a Neutral Schiff Base
 Phenolic Complex of Magnesium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4740
_journal_page_last               4742
_journal_paper_doi               10.1021/ic971466u
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C24 H32 Mg N4 O4'
_chemical_formula_weight         464.85
_chemical_name_systematic
;
Mg(N-(2-Hydroxo-3-methoxy-benzylidene)-N'-{2-[3-(2'-hydroxo-3'-methoxy-
benzylideneamino)-propylamino]-ethyl}-propane-1,3-diamine)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                89.960(10)
_cell_angle_beta                 73.450(10)
_cell_angle_gamma                61.890(10)
_cell_formula_units_Z            4
_cell_length_a                   11.693(2)
_cell_length_b                   11.315(2)
_cell_length_c                   21.7470(10)
_cell_measurement_reflns_used    37
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55.875
_cell_measurement_theta_min      8.539
_cell_volume                     2402.2(7)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2232
_diffrn_reflns_av_sigmaI/netI    0.2252
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12665
_diffrn_reflns_theta_max         70.00
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            light_yellow
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.420
_refine_ls_goodness_of_fit_obs   0.416
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         6583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.425
_refine_ls_restrained_S_obs      0.416
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_obs          0.0666
_refine_ls_shift/esd_max         -0.126
_refine_ls_shift/esd_mean        0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2130P)^2^+20.1318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2215
_refine_ls_wR_factor_obs         0.1835
_reflns_number_observed          4606
_reflns_number_total             6409
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971466u.cif
_cod_data_source_block           pokpb014
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2130P)^2^+20.1318P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.2130P)^2^+20.1318P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2402.2(6)
_cod_database_code               4322966