Synthesis, structure and properties of [ethylpyridinium][Ni(mnt)2]: evidence for an unusual magnetically ordered ground state
Robertson, Neil; Bergemann, Christoph; Becker, Helmut; Agarwal, Prabhat; Julian, Stephen R.; Friend, Richard H.; Hatton, Nicholas J.; Underhill, Allan E.; Kobayashi, Akiko; Journal of Materials Chemistry 9 (1999) 1713–; doi:10.1039/a903007g

data_7213082
_publ_contact_author
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    ENTER NAME
 ENTER ADDRESS
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_publ_section_title
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 Synthesis, structure and properties of [ethylpyridinium][Ni(mnt)2]:
 evidence for an unusual magnetically ordered ground state
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_journal_issue                   8
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1713
_journal_paper_doi               10.1039/a903007g
_journal_volume                  9
_journal_year                    1999
_chemical_formula_sum            'C15 H10 N5 Ni S4'
_chemical_formula_weight         447.22
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Fri Mar 12 15:40:50 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                95.095(8)
_cell_angle_beta                 105.20(1)
_cell_angle_gamma                101.189(10)
_cell_formula_units_Z            4
_cell_length_a                   13.311(2)
_cell_length_b                   17.093(1)
_cell_length_c                   11.016(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      17.3
_cell_measurement_theta_min      14.1
_cell_volume                     2346.8(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.02537
_diffrn_orient_matrix_UB_12      -0.00779
_diffrn_orient_matrix_UB_13      0.09099
_diffrn_orient_matrix_UB_21      -0.06625
_diffrn_orient_matrix_UB_22      -0.04269
_diffrn_orient_matrix_UB_23      -0.01187
_diffrn_orient_matrix_UB_31      0.03681
_diffrn_orient_matrix_UB_32      -0.04186
_diffrn_orient_matrix_UB_33      -0.02503
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_sigmaI/netI    0.111
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11239
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        0.23
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             908.00
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_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.23
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.144
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     254
_refine_ls_number_reflns         5034
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0872
_refine_ls_shift/esd_max         1.2990
_refine_ls_shift/esd_mean        0.0660
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1611
_reflns_number_observed          5034
_reflns_number_total             10779
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            903007gsup1.cif
_cod_data_source_block           EtPy[Ni(mnt)2]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2346.6(5)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C15 H10 N5 Ni S4 '
_cod_database_code               7213082