Structures of the Solvated Organic-Based Ferromagnet Decamethylferrocenium Tetracyanoethenide, [FeCp*2].+[TCNE].-.yRCN (R = Me, Et,n-Pr)
Joel S. Miller; Peter K. Gantzel; Arnold L. Rheingold; Michelle L. Taliaferro; Inorganic Chemistry 48 (2009) 4201–4206; doi:10.1021/ic900075j

data_4302101
_publ_section_title
;
Structures of the Solvated Organic-Based Ferromagnet Decamethylferrocenium
Tetracyanoethenide, [FeCp*2].+[TCNE].-.yRCN (R = Me, Et,n-Pr)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4201
_journal_page_last               4206
_journal_paper_doi               10.1021/ic900075j
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C28 H33.5 Fe N4.5'
_chemical_formula_weight         488.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 101.396(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.902(6)
_cell_length_b                   10.4884(16)
_cell_length_c                   14.302(2)
_cell_measurement_reflns_used    1031
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.99
_cell_measurement_theta_min      2.31
_cell_volume                     5279.3(14)
_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      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1292
_diffrn_reflns_av_sigmaI/netI    0.1151
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17637
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.762
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.254
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         4411
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.254
_refine_ls_R_factor_all          0.1564
_refine_ls_R_factor_gt           0.1141
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0778P)^2^+21.1339P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2131
_refine_ls_wR_factor_ref         0.2360
_reflns_number_gt                3248
_reflns_number_total             4411
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900075j_si_004.cif
_cod_data_source_block           sad5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        5279.0(14)
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        'C28 H33.50 Fe N4.50'
_cod_database_code               4302101