Structural and Magnetic Properties of Cu[C(CN)3]2 and Mn[C(CN)3]2
H. Hoshino; K. Iida; T. Kawamoto; T. Mori; Inorganic Chemistry 38 (1999) 4229–4232; doi:10.1021/ic990336d

data_4322473
_publ_contact_author_address
;
Department of Organic and Polymeric Materials
Tokyo Institute of Technology
O-okayama 2-12-1, Meguro-ku, Tokyo 152-8552, Japan
;
_publ_contact_author_email       ' takehiko@o.cc.titech.ac.jp '
_publ_contact_author_fax         ' 81-3-5734-2876 '
_publ_contact_author_name
;
Takehiko Mori
;
_publ_contact_author_phone       ' 81-3-5734-2427 '
_publ_section_title
;
 Structural and Magnetic Properties of Cu[C(CN)3]2 and Mn[C(CN)3]2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4229
_journal_page_last               4232
_journal_paper_doi               10.1021/ic990336d
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety         'C8 Mn N6 '
_chemical_formula_sum            'C8 Mn N6'
_chemical_formula_weight         235.07
_space_group_IT_number           53
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      53
_symmetry_space_group_name_Hall  '-P 2ac 2'
_symmetry_space_group_name_H-M   'P m n a'
_audit_creation_date             'Tue Mar 16 13:50:29 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.742(5)
_cell_length_b                   5.411(6)
_cell_length_c                   10.561(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    288.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     442.4(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      288.2
_diffrn_measurement_device       'Rigaku RAXISII'
_diffrn_measurement_method       \w-2\q
_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         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4042
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         55.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.460
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_meas      ?
_exptl_crystal_description       octagon
_exptl_crystal_F_000             230.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.75
_refine_diff_density_min         -1.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.600
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     41
_refine_ls_number_reflns         605
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/esd_mean        0.0000
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                605
_reflns_number_total             722
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ic990336d_2.cif
_cod_data_source_block           Mn[C(CN)3]2
_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_cell_volume        442.5(5)
_cod_original_sg_symbol_H-M      'P m n a '
_cod_original_formula_sum        'C8 Mn N6 '
_cod_database_code               4322473