Crystal structures of nitridotechnetium(V) complexes of amine oximes differing in carbon chain lengths
Kani, Yuko; TakayamaTsutomuSekine, Tsutomu; Kudo, Hiroshi; Journal of the Chemical Society, Dalton Transactions  (1999) 209–; doi:10.1039/a806245e

data_7027049
_publ_contact_author
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    ENTER NAME
 ENTER ADDRESS
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_publ_section_title
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 Crystal structures of nitridotechnetium(V) complexes of amine oximes
 differing in carbon chain lengths
;
_journal_issue                   2
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              209
_journal_paper_doi               10.1039/a806245e
_journal_year                    1999
_chemical_formula_sum            'C38 H51 B N5 O3 Tc'
_chemical_formula_weight         733.66
_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             'Thu Oct 17 15:41:19 1996'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 97.39(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.683(3)
_cell_length_b                   24.944(6)
_cell_length_c                   15.149(2)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    286.2
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      23.1
_cell_volume                     3628.6(15)
_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      286.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.04340
_diffrn_orient_matrix_UB_12      0.02028
_diffrn_orient_matrix_UB_13      0.04629
_diffrn_orient_matrix_UB_21      -0.09322
_diffrn_orient_matrix_UB_22      -0.01496
_diffrn_orient_matrix_UB_23      -0.02378
_diffrn_orient_matrix_UB_31      0.01648
_diffrn_orient_matrix_UB_32      -0.03117
_diffrn_orient_matrix_UB_33      0.04151
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  4.62
_diffrn_reflns_av_sigmaI/netI    0.057
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6397
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         63.09
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        -9.30
_diffrn_standards_interval_count 150
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_exptl_absorpt_coefficient_mu    3.529
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
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_refine_ls_number_restraints     0
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_refine_ls_shift/esd_max         0.2310
_refine_ls_shift/esd_mean        0.0290
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00004|Fo|^2^]'
_refine_ls_weighting_scheme      calc
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_reflns_number_observed          4211
_reflns_number_total             6154
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            806245Esup1.cif
_cod_data_source_block           TcN-BnAO(2)
_cod_depositor_comments
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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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00004|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00004|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3628(1)
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C38 H51 B N5 O3 Tc '
_cod_database_code               7027049