Molecular Metamagnet [Ni(4ImNNH)2(NO3)2] (4ImNNH = 4-Imidazolyl Nitronyl Nitroxide) and the Related Compounds Showing Supramolecular H-Bonding Interactions
Chigusa Aoki; Takayuki Ishida; Takashi Nogami; Inorganic Chemistry 42 (2003) 7616–7625; doi:10.1021/ic0349048

data_4312535
_publ_contact_author_address
;
    Department of Applied Physics and Chemistry, The University of 
    Electro-Communications, Chofu, Tokyo 182-8585, Japan
;
_publ_contact_author_email       ' ishi@pc.uec.ac.jp '
_publ_contact_author_fax         ' +81-424-43-5501 '
_publ_contact_author_name        ' Takayuki Ishida'
_publ_contact_author_phone       ' +81-424-43-5490 '
_publ_section_title
;
 Molecular Metamagnet [Ni(4ImNNH)2(NO3)2] (4ImNNH = 4-Imidazolyl Nitronyl
 Nitroxide) and the Related Compounds Showing Supramolecular H-Bonding
 Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7616
_journal_page_last               7625
_journal_paper_doi               10.1021/ic0349048
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C20 H30 Cl2 N8 Mn O4 '
_chemical_formula_sum            'C20 H30 Cl2 Mn N8 O4'
_chemical_formula_weight         572.35
_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'
_cell_angle_alpha                76.161(4)
_cell_angle_beta                 85.579(3)
_cell_angle_gamma                87.805(5)
_cell_formula_units_Z            1
_cell_length_a                   7.5167(9)
_cell_length_b                   8.917(1)
_cell_length_c                   9.743(2)
_cell_measurement_reflns_used    7980
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      2.4
_cell_volume                     632.06(17)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.8920
_diffrn_measured_fraction_theta_max 0.8920
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4791
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.72
_refine_ls_extinction_coef       0.018(7)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.767
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2487
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.06200(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1466
_reflns_number_gt                2084
_reflns_number_total             2487
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic0349048si20030924_033005_6.cif
_cod_data_source_block           '[Mn(4ImNNH)2Cl2]_'
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_geom_hbond_site_distance_dh' replaced with
'_geom_hbond_distance_DH' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_hbond_site_distance_ha' replaced with
'_geom_hbond_distance_HA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_hbond_site_distance_da' replaced with
'_geom_hbond_distance_DA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
;
_cod_original_cell_volume        632.1(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C20 H30 Cl2 N8 Mn O4 '
_cod_database_code               4312535