Peculiar magnetic behavior in ion-pair complex [1-(4???-fluorobenzyl)pyridinium][Ni(mnt)2] (mnt2??? = maleonitriledithiolate)Electronic supplementary information (ESI) available: experimental details; crystal data, atomic coordinates, ORTEP view, side view of cation chain, ??M vs. T plot for 2. See http://www.rsc.org/suppdata/cc/b2/b205441h/
Xie, Jingli; Ren, Xiaoming; Song, You; Zhang, Wenwei; Liu, Wenlong; He, Cheng; Meng, Qingjin; Chemical Communications  (2002) 2346–; doi:10.1039/b205441h

data_7114245
_publ_section_title
;
 Peculiar magnetic behavior in ion-pair complex
 [1-(4???-fluorobenzyl)pyridinium][Ni(mnt)2] (mnt2??? =
 maleonitriledithiolate)Electronic supplementary information (ESI)
 available: experimental details; crystal data, atomic coordinates, ORTEP
 view, side view of cation chain, ??M vs. T plot for 2. See
 http://www.rsc.org/suppdata/cc/b2/b205441h/
;
_journal_issue                   20
_journal_name_full               'Chemical Communications'
_journal_page_first              2346
_journal_paper_doi               10.1039/b205441h
_journal_year                    2002
_chemical_formula_sum            'C20 H11 F N5 Ni S4'
_chemical_formula_weight         527.29
_chemical_name_systematic
; 
? 
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.74
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1500(4)
_cell_length_b                   25.9523(6)
_cell_length_c                   7.3397(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      6
_cell_volume                     2265.94(13)
_computing_cell_refinement       'SMART (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
'SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 1990)'
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7854
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.251
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.0021(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0939P)^2^+1.0999P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1804
_reflns_number_gt                2636
_reflns_number_total             4013
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205441h.txt
_cod_data_source_block           tmp1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2265.95(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7114245