Structure and Magnetic Properties of (meso-Tetraphenylporphinato)manganese(III) Bis(dithiolato)nickelates
Louise N. Dawe; Jesse Miglioi; Laura Turnbow; Michelle L. Taliaferro; William W. Shum; Joshua D. Bagnato; Lev N. Zakharov; Arnold L. Rheingold; Atta M. Arif; Marc Fourmigué; Joel S. Miller; Inorganic Chemistry 44 (2005) 7530–7539; doi:10.1021/ic050980u

data_4309766
_publ_section_title
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Structure and Magnetic Properties of
(meso-Tetraphenylporphinato)manganese(III) Bis(dithiolato)nickelates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7530
_journal_page_last               7539
_journal_paper_doi               10.1021/ic050980u
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C86 H102 Mn N8 Ni O7 S4'
_chemical_formula_weight         1601.65
_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                90.842(3)
_cell_angle_beta                 98.920(3)
_cell_angle_gamma                113.425(3)
_cell_formula_units_Z            2
_cell_length_a                   14.647(3)
_cell_length_b                   16.688(3)
_cell_length_c                   19.783(4)
_cell_measurement_reflns_used    4701
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.48
_cell_volume                     4367.8(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1061
_diffrn_reflns_av_sigmaI/netI    0.1997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31139
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.9241
_exptl_absorpt_correction_T_min  0.7784
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1694
_refine_diff_density_max         1.047
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     967
_refine_ls_number_reflns         15214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1803
_refine_ls_R_factor_gt           0.0756
_refine_ls_shift/su_max          0.240
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0680P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1890
_reflns_number_gt                7075
_reflns_number_total             15214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050980usi20050615_035156_1.cif
_cod_data_source_block           jsm80
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4309766