Crystal Structure and Magnetic Properties of Gd2([18]crown-6)2(OH)2(CH3CN)2[Ni(dmit)2]4 Complex Having f- and π-Spins
Sadafumi Nishihara; Tomoyuki Akutagawa; Tatsuo Hasegawa; Takayoshi Nakamura; Inorganic Chemistry 42 (2003) 2480–2482; doi:10.1021/ic026204t

data_4313500
_publ_contact_author
;
    Professor Takayoshi Nakamura
    Research Institute for Electronic Science, Hokkaido University
    N12W6 kita-ku, Sapporo 060-0812, Japan
;
_publ_contact_author_email       ' tnaka@imd.es.hokudai.ac.jp '
_publ_section_title
;
 Crystal Structure and Magnetic Properties of
 Gd2([18]crown-6)2(OH)2(CH3CN)2[Ni(dmit)2]4 Complex Having f- and \p-Spins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2480
_journal_page_last               2482
_journal_paper_doi               10.1021/ic026204t
_journal_volume                  42
_journal_year                    2003
_chemical_compound_source        'synthesized by the authors, see text'
_chemical_formula_sum            'C26 H28 Gd N Ni2 O7 S20'
_chemical_formula_weight         1382.36
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Mon Jul 15 13:57:07 2002'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 105.628(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2443(5)
_cell_length_b                   23.3557(9)
_cell_length_c                   17.1535(6)
_cell_measurement_reflns_used    31457
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.5
_cell_volume                     4724.1(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  Rigaku
_diffrn_measurement_method       \w-scan
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'Imaging Plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42676
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.49
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.106
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.18
_refine_diff_density_min         -0.86
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     518
_refine_ls_number_reflns         8092
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.0044
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0775
_reflns_number_observed          8092
_reflns_number_total             10793
_reflns_observed_criterion       F^2^>3.0\s(F^2^)
_cod_data_source_file            ic026204tsi20030128_023801.cif
_cod_data_source_block           1
_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_formula_sum        'C26 Gd H28 N O7 Ni2 S20 '
_cod_database_code               4313500