Organometallic Complexes for Nonlinear Optics. 22.1Quadratic and Cubic Hyperpolarizabilities oftrans-Bis(bidentate phosphine)ruthenium σ-Arylvinylidene and σ-Arylalkynyl Complexes
Hurst, Stephanie K.; Cifuentes, Marie P.; Morrall, Joseph P. L.; Lucas, Nigel T.; Whittall, Ian R.; Humphrey, Mark G.; Asselberghs, Inge; Persoons, André; Samoc, Marek; Luther-Davies, Barry; Willis, Anthony C.; Organometallics 20 (2001) 4664–; doi:10.1021/om0101700

data_4077316
_publ_section_title
;
 Organometallic Complexes for Nonlinear Optics. 22.1Quadratic and Cubic
 Hyperpolarizabilities oftrans-Bis(bidentate phosphine)ruthenium
 \s-Arylvinylidene and \s-Arylalkynyl Complexes
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              4664
_journal_paper_doi               10.1021/om0101700
_journal_volume                  20
_journal_year                    2001
_chemical_formula_moiety         'C68 H58 Cl N O2 P4 Ru, C0.5 H Cl'
_chemical_formula_sum            'C68.5 H59 Cl2 N O2 P4 Ru'
_chemical_formula_weight         1224.10
_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             2001-02-12
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
?
;
_cell_angle_alpha                88.90(1)
_cell_angle_beta                 85.00(1)
_cell_angle_gamma                63.493(9)
_cell_formula_units_Z            2
_cell_length_a                   12.828(2)
_cell_length_b                   13.390(2)
_cell_length_c                   18.949(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193.2
_cell_measurement_theta_max      48.5
_cell_measurement_theta_min      40.9
_cell_volume                     2900.9(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1994)
;
_diffrn_ambient_temperature      193.2
_diffrn_measurement_device_type  'Rigaku AFC6R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.03895
_diffrn_orient_matrix_UB_12      -0.06684
_diffrn_orient_matrix_UB_13      -0.03258
_diffrn_orient_matrix_UB_21      -0.03966
_diffrn_orient_matrix_UB_22      0.04675
_diffrn_orient_matrix_UB_23      -0.04033
_diffrn_orient_matrix_UB_31      0.06751
_diffrn_orient_matrix_UB_32      0.01776
_diffrn_orient_matrix_UB_33      -0.01093
_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  0.05080
_diffrn_reflns_av_sigmaI/netI    0.080
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9083
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.09
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        0.94
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.449
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_correction_T_min  0.666
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North, Phillips & Matthews, 1968)
;
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1262.00
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.28
_refine_diff_density_min         -0.80
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.551
_refine_ls_goodness_of_fit_ref   1.669
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     706
_refine_ls_number_reflns         6630
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.1070
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w = 1/[\s^2^(Fo) + 0.0004|Fo|^2^]
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0674
_refine_ls_wR_factor_ref         0.0628
_reflns_number_gt                6630
_reflns_number_total             8632
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            om0101700.cif
_cod_data_source_block           hump3
_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_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C68.50 H59 Cl2 N O2 P4 Ru '
_cod_database_code               4077316