Chromium Acetylide Complex Based Ferrimagnet and Weak Ferromagnet
Junichi Nishijo; Ken Judai; Shigenori Numao; Nobuyuki Nishi; Inorganic Chemistry 48 (2009) 9402–9408; doi:10.1021/ic901295d

data_4303315
_publ_section_title
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Chromium Acetylide Complex Based Ferrimagnet and Weak Ferromagnet
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9402
_journal_page_last               9408
_journal_paper_doi               10.1021/ic901295d
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C32 H40 Cr N4 Ni O S8'
_chemical_formula_weight         863.91
_chemical_name_common            '[CrCyclam(C2Ph)2][Ni(mdt)2](H2O)'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                63.993(10)
_cell_angle_beta                 72.577(12)
_cell_angle_gamma                70.708(12)
_cell_formula_units_Z            1
_cell_length_a                   8.3836(5)
_cell_length_b                   11.1713(5)
_cell_length_c                   12.4272(7)
_cell_measurement_reflns_used    3040
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.1686
_cell_measurement_theta_min      1.8543
_cell_volume                     970.76(14)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (M. C. Burla et al.)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 77.7000
_diffrn_measured_fraction_theta_max 30.1686
_diffrn_measurement_device_type  'Rigaku AFC7R with CCD detector'
_diffrn_measurement_method       \w-2\q
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4676
_diffrn_reflns_theta_full        30.1686
_diffrn_reflns_theta_max         30.1686
_diffrn_reflns_theta_min         1.8543
_exptl_absorpt_coefficient_mu    1.227
_exptl_absorpt_correction_T_max  0.9582
_exptl_absorpt_correction_T_min  0.7674
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.064
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4676
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1241P)^2^+0.2662P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1932
_refine_ls_wR_factor_ref         0.2358
_reflns_number_gt                2903
_reflns_number_total             4676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901295d_si_001_2.cif
_cod_data_source_block           '[CrCyclam(C2Ph)2][Ni(mdt)2](H2O)'
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_formula_sum        'C32 H40 Cr1 N4 Ni1 O1 S8'
_cod_database_code               4303315