Spin Canting in the 3D Anionic Dicyanamide Structure (SPh~3~)Mn(dca)~3~ (Ph = phenyl, dca = dicyanamide)
John A. Schlueter; Jamie L. Manson; Kylee A. Hyzer; Urs Geiser; Inorganic Chemistry 43 (2004) 4100–4102; doi:10.1021/ic035398p

data_4311223
_publ_contact_author_address
;
  Materials Science Divisions
  Argonne National Laboratory
  9700 South Cass Avenue
  Argonne, IL 60439, USA
;
_publ_contact_author_email       JASchlueter@anl.gov
_publ_contact_author_fax         '(630) 252-9151'
_publ_contact_author_name        'Schlueter, Dr. John A.'
_publ_contact_author_phone       '(630) 252-3588'
_publ_section_title
;
 Spin Canting in the 3D Anionic Dicyanamide Structure (SPh~3~)Mn(dca)~3~
 (Ph = phenyl, dca = dicyanamide)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4100
_journal_page_last               4102
_journal_paper_doi               10.1021/ic035398p
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C18 H15 S, C6 N9 Mn'
_chemical_formula_sum            'C24 H15 Mn N9 S'
_chemical_formula_weight         516.45
_chemical_melting_point          483
_chemical_name_systematic
; 
Triphenylsulfonium manganese(II) tris(dicyanamide)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing of SHELXL-97 cif file'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.666(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7079(5)
_cell_length_b                   12.8554(5)
_cell_length_c                   16.8605(6)
_cell_measurement_reflns_used    1868
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.476
_cell_measurement_theta_min      2.520
_cell_volume                     2493.83(17)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART CCD area detector'
_diffrn_measurement_method       'area detector \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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32032
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        <1%
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(Sheldrick, 2001)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         7629
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0547P)^2^+0.3961P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                5788
_reflns_number_total             7629
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035398psi20031204_040927.cif
_cod_data_source_block           SPh3Mndca3
_cod_database_code               4311223