Syntheses and structures of novel zerovalent ruthenium monodentate amine complexes †
Suzuki, Toshiaki; Shiotsuki, Masashi; Wada, Kenji; Kondo, Teruyuki; Mitsudo, Take-aki; Journal of the Chemical Society, Dalton Transactions  (1999) 4231–; doi:10.1039/a907333g

data_7027799
_publ_section_title
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 Syntheses and structures of novel zerovalent ruthenium monodentate amine
 complexes&#x200A;&#x2020;
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4231
_journal_paper_doi               10.1039/a907333g
_journal_year                    1999
_chemical_compound_source        'prepared by T. Mitsudo et al. '
_chemical_formula_analytical     'C20 H36 N2 O4 Ru '
_chemical_formula_moiety         'C20 H36 N2 O4 Ru '
_chemical_formula_structural     'C20 H36 N2 O4 Ru '
_chemical_formula_sum            'C20 H36 N2 O4 Ru'
_chemical_formula_weight         469.59
_chemical_melting_point          '53 - 54_C (dec)'
_chemical_name_common            Ru(\h4-cot)(dmfm)(PrNH2)2
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Sat Sep  4 16:55:46 1999'
_audit_creation_method           'from TEXRAY.INF file'
_audit_update_record             'Mon Sep 6 1999'
_cell_angle_alpha                90
_cell_angle_beta                 94.95(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.294(6)
_cell_length_b                   12.141(7)
_cell_length_c                   14.240(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.2
_cell_volume                     2289.8(18)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_molecular_graphics    'ORTEP (Johnson C. K. 1976)'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.01541
_diffrn_orient_matrix_UB_12      -0.07906
_diffrn_orient_matrix_UB_13      -0.01227
_diffrn_orient_matrix_UB_21      0.07296
_diffrn_orient_matrix_UB_22      0.01367
_diffrn_orient_matrix_UB_23      0.01968
_diffrn_orient_matrix_UB_31      -0.01183
_diffrn_orient_matrix_UB_32      -0.01862
_diffrn_orient_matrix_UB_33      0.06656
_diffrn_radiation_detector       'scintillation counter'
_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  0.048
_diffrn_reflns_av_sigmaI/netI    0.132
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5485
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        -27.13
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             984.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.48
_refine_ls_extinction_coef       0.0016(2)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   0.476
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     281
_refine_ls_number_reflns         2837
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_gt          0.0370
_refine_ls_wR_factor_ref         0.0369
_reflns_number_gt                2837
_reflns_number_total             5264
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            907333gsup1.cif
_cod_data_source_block           6a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_reflns_observed_expression' tag replaced with
'_reflns_threshold_expression' tag as specified in the replacement
file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_site_calc_flags'
tag replaced with '_atom_site_calc_flag' tag as specified in the
replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_type_scat_imag'
tag replaced with '_atom_type_scat_dispersion_imag' tag as specified
in the replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_cell_volume        2289(1)
_cod_original_sg_symbol_H-M      'P 21/c       '
_cod_original_formula_sum        'C20 H36 N2 O4 Ru '
_cod_database_code               7027799