Experimental and Theoretical Studies on Ferromagnetically Coupled Metal Complexes with Imino Nitroxides
Oshio, Hiroki; Yamamoto, Masashi; Ito, Tasuku; Kawauchi, Hidekazu; Koga, Nobuaki; Ikoma, Tadaaki; Tero-Kubota, Shozo; Inorganic Chemistry 40 (2001) 5518–5525; doi:10.1021/ic0102384

data_4340496
_publ_section_title
;
 Experimental and Theoretical Studies on Ferromagnetically Coupled Metal
 Complexes with Imino Nitroxides
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   22
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5518
_journal_page_last               5525
_journal_paper_doi               10.1021/ic0102384
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C19 H27 Cl2 N5 O2 Zn'
_chemical_formula_weight         493.72
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.1430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.0975(8)
_cell_length_b                   12.3488(7)
_cell_length_c                   24.2596(13)
_cell_measurement_temperature    203.15
_cell_volume                     4477.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203.15
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30404
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    1.361
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         9983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0523P)^2^+1.4891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                7906
_reflns_number_total             9983
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4320376
_cod_data_source_file            ic0102384.cif
_cod_data_source_block           '_[ZnCl2(bisimpy)]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '-70' was changed to '203.15' -
it was converted from degrees Celsius(C) to
Kelvins(K).

'_diffrn_ambient_temperature' value '-70' was changed to
'203.15' - it was converted from degrees Celsius(C) to
Kelvins(K).

'_symmetry_cell_setting' value 'Monoclinic' changed to
'monoclinic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/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_sg_symbol_H-M      P2(1)/n
_cod_database_code               4340496