Synthesis, Structure, and Magnetism of Mono- and Binuclear Manganese(II) Compounds of Nitronyl Nitroxide Substituted Phosphine Oxides
Corinne Rancurel; Daniel B. Leznoff; Jean-Pascal Sutter; Stéphane Golhen; Lahcène Ouahab; Janis Kliava; Olivier Kahn; Inorganic Chemistry 38 (1999) 4753–4758; doi:10.1021/ic990527g

data_4322318
_publ_section_title
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 Synthesis, Structure, and Magnetism of Mono- and Binuclear Manganese(II)
 Compounds of Nitronyl Nitroxide Substituted Phosphine Oxides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4753
_journal_page_last               4758
_journal_paper_doi               10.1021/ic990527g
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C35 H28 F12 Mn N2 O7 P'
_chemical_formula_weight         902.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                93.84(2)
_cell_angle_beta                 108.054(16)
_cell_angle_gamma                105.69(3)
_cell_formula_units_Z            2
_cell_length_a                   10.6672(19)
_cell_length_b                   13.270(6)
_cell_length_c                   15.363(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.661
_cell_measurement_theta_min      4.908
_cell_volume                     1963.4(11)
_computing_cell_refinement       Enraf-Nonius
_computing_data_collection       'Enraf-Nonius CAD4'
_computing_data_reduction        MolEN
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \q-2\q
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8930
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         1.41
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  0.999167
_exptl_absorpt_correction_T_min  0.874998
_exptl_absorpt_correction_type   '\y scan'
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1634
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.513
_refine_ls_shift/su_mean         0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1193P)^2^+1.1163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1920
_refine_ls_wR_factor_ref         0.2342
_reflns_number_gt                4400
_reflns_number_total             8553
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990527g_1.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1193P)^2^+1.1163P] 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^)+(0.1193P)^2^+1.1163P] 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        1963.2(10)
_cod_database_code               4322318