Nucleophilic Addition to Complexes of (Ph2P)2CCH2 as a Route to Functionalized, Redox-Active Ruthenium(II)-Diphosphine Complexes
Jim V. Barkley; Simon J. Higgins; Mark K. McCart; Thomas J. Pounds; Inorganic Chemistry 36 (1997) 6188–6196; doi:10.1021/ic970799o

data_4323760
_publ_contact_author
;
DR. S.J. HIGGINS
DEPARTMENT OF CHEMISTRY
UNIVERSITY OF LIVERPOOL
CHEMISTRY BUILDINGS
CROWN STREET
LIVERPOOL
L69 7ZD
;
_publ_contact_author_email       '    shiggins@liv.ac.uk '
_publ_contact_author_fax         ' ++44-151-794-3588 '
_publ_contact_author_phone       ' ++44-151-794-3512 '
_publ_section_title
;
 Nucleophilic Addition to Complexes of (Ph2P)2CCH2 as a Route to
 Functionalized, Redox-Active Ruthenium(II)-Diphosphine Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6188
_journal_page_last               6196
_journal_paper_doi               10.1021/ic970799o
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C62 H80 Cl2 N4 O4 P4 Ru'
_chemical_formula_weight         1241.21
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             1997-06-06
_audit_creation_method           'by teXsan v1.7'
_audit_update_record             ?
_cell_angle_alpha                93.17(6)
_cell_angle_beta                 99.51(5)
_cell_angle_gamma                92.19(5)
_cell_formula_units_Z            1
_cell_length_a                   11.448(7)
_cell_length_b                   13.097(10)
_cell_length_c                   11.178(7)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      7.6
_cell_measurement_theta_min      3.7
_cell_volume                     1648.5(19)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.05756
_diffrn_orient_matrix_UB_12      -0.06047
_diffrn_orient_matrix_UB_13      -0.01750
_diffrn_orient_matrix_UB_21      -0.06443
_diffrn_orient_matrix_UB_22      0.04338
_diffrn_orient_matrix_UB_23      0.02150
_diffrn_orient_matrix_UB_31      -0.01998
_diffrn_orient_matrix_UB_32      0.01798
_diffrn_orient_matrix_UB_33      -0.08656
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.18696
_diffrn_reflns_av_sigmaI/netI    0.174
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4851
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        1.01
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.453
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             650.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.737
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     367
_refine_ls_number_reflns         2093
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0634
_refine_ls_shift/esd_max         0.4520
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0700
_reflns_number_observed          2093
_reflns_number_total             4298
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            ic970799o.cif
_cod_data_source_block           IC970799O
_cod_depositor_comments
;
 Correcting the data name order in the GEOM_TORSION loop.

 Antanas Vaitkus,
 2018-08-08

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) +
0.00001|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) + 0.00001|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1648(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C62 H80 Cl2 N4 O4 P4 Ru '
_cod_database_code               4323760