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_4077315
_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
;
C61 H53 Cl O P4 Ru, C1.75 H3.5 Cl 3.5
;
_chemical_formula_sum            'C62.75 H56.5 Cl4.5 O P4 Ru'
_chemical_formula_weight         1211.14
_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                93.71(3)
_cell_angle_beta                 93.95(3)
_cell_angle_gamma                99.47(2)
_cell_formula_units_Z            2
_cell_length_a                   9.332(2)
_cell_length_b                   13.002(3)
_cell_length_c                   23.879(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      23.8
_cell_measurement_theta_min      20.5
_cell_volume                     2842.6(14)
_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
;
DIRDIF92 PATTY (Beurskens, 1992)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.04879
_diffrn_orient_matrix_UB_12      -0.06073
_diffrn_orient_matrix_UB_13      0.01927
_diffrn_orient_matrix_UB_21      0.00729
_diffrn_orient_matrix_UB_22      -0.04780
_diffrn_orient_matrix_UB_23      -0.03383
_diffrn_orient_matrix_UB_31      0.09719
_diffrn_orient_matrix_UB_32      -0.01201
_diffrn_orient_matrix_UB_33      0.01603
_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  0.02777
_diffrn_reflns_av_sigmaI/netI    0.070
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            13937
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        -1.17
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(de Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1243.00
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.12
_refine_diff_density_min         -0.71
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.784
_refine_ls_goodness_of_fit_ref   2.018
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    3
_refine_ls_number_parameters     658
_refine_ls_number_reflns         8374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.0260
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w = 1/[\s^2^(Fo) + 0.0001|Fo|^2^]
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0534
_refine_ls_wR_factor_ref         0.0477
_reflns_number_gt                8374
_reflns_number_total             13127
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            om0101700.cif
_cod_data_source_block           srh1
_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        2842(1)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C62.75 H56.50 Cl4.50 O P4 Ru'
_cod_database_code               4077315