Tuning of Spin Density Wave Strengths in Quasi-One-Dimensional Halogen-Bridged NiIII Complexes with Strong Electron Correlations, [NiIII(chxn)2X]Y2
Masahiro Yamashita; Toshio Manabe; Kazuo Inoue; Takuya Kawashima; Hiroshi Okamoto; Hiroshi Kitagawa; Tadaoki Mitani; Koshiro Toriumi; Hiroshi Miyamae; Ryuichi Ikeda; Inorganic Chemistry 38 (1999) 1894–1899; doi:10.1021/ic9812499

data_4321934
_publ_contact_author
;
     Masahiro_Yamashita
     Graduate_School_of_Human_Informatics
     Nagoya_University
     Chikusa-ku
     Nagoya_464-01
     JAPAN
;
_publ_section_title
;
 Tuning of Spin Density Wave Strengths in Quasi-One-Dimensional
 Halogen-Bridged NiIII Complexes with Strong Electron Correlations,
 [NiIII(chxn)2X]Y2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1894
_journal_page_last               1899
_journal_paper_doi               10.1021/ic9812499
_journal_volume                  38
_journal_year                    1999
_chemical_formula_analytical     C12H28N6O6ClNi
_chemical_formula_moiety         '[Ni(chxn)3Cl](NO3)2'
_chemical_formula_sum            'C12 H28 Cl N6 Ni O6'
_chemical_formula_weight         446.5
_space_group_IT_number           23
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 2'
_symmetry_space_group_name_H-M   'I 2 2 2'
_audit_creation_date             98-12-11
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   8.001(5)
_cell_length_b                   22.990(20)
_cell_length_c                   4.982(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296
_cell_measurement_theta_max      9.99
_cell_measurement_theta_min      8.16
_cell_volume                     916.4(11)
_computing_cell_refinement       MSC/AFC
_computing_data_collection       Rigaku_AFC-5s
_computing_data_reduction        xtal_DIFDAT_SORTRF_ADDREF
_computing_molecular_graphics    xtal
_computing_publication_material  xtal_BONDLA_CIFIO
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_computing_structure_solution    xtal
_diffrn_ambient_temperature      296
_diffrn_measurement_method       2theta-omega
_diffrn_radiation_detector       sintillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         Mo_Kalpha
_diffrn_radiation_type           xray_tube
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_sigmaI/netI    0
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
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_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        -7
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_meas      0
_exptl_crystal_description       plate
_exptl_crystal_F_000             469.88
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .10
_refine_diff_density_max         1.083
_refine_diff_density_min         -1.136
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       2509(204)
_refine_ls_extinction_expression Eq22_p292_"Cryst._Comp."_Munksgaard_1970
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   5.241
_refine_ls_goodness_of_fit_obs   5.533
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
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_refine_ls_number_reflns         580
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .073
_refine_ls_R_factor_obs          .066
_refine_ls_shift/esd_max         .16
_refine_ls_shift/esd_mean        .032
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .058
_refine_ls_wR_factor_obs         .058
_reflns_d_resolution_high        .771
_reflns_d_resolution_low         11.495
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              29
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              0
_reflns_number_observed          587
_reflns_number_total             643
_reflns_observed_criterion       refl_observed_if_Inet_>_3.00_sigma(Inet)
_cod_data_source_file            ic9812499.cif
_cod_data_source_block           nicy
_cod_original_sg_symbol_Hall     I_2_2
_cod_original_formula_sum        'C12 H28 N6 O6 Cl Ni'
_cod_database_code               4321934