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_4077314
_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         'C66 H53 Cl P4 Ru '
_chemical_formula_sum            'C66 H53 Cl P4 Ru'
_chemical_formula_weight         1106.56
_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             2001-02-12
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
?
;
_cell_angle_alpha                90
_cell_angle_beta                 110.146(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.173(2)
_cell_length_b                   11.348(3)
_cell_length_c                   24.742(3)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      54.7
_cell_measurement_theta_min      51.7
_cell_volume                     5581.1(17)
_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      296.2
_diffrn_measurement_device_type  'Rigaku AFC6R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.04875
_diffrn_orient_matrix_UB_12      0.01480
_diffrn_orient_matrix_UB_13      0.02170
_diffrn_orient_matrix_UB_21      0.00787
_diffrn_orient_matrix_UB_22      0.01343
_diffrn_orient_matrix_UB_23      -0.03712
_diffrn_orient_matrix_UB_31      -0.00964
_diffrn_orient_matrix_UB_32      0.08582
_diffrn_orient_matrix_UB_33      0.00207
_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  0.03182
_diffrn_reflns_av_sigmaI/netI    0.140
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9054
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.03
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        -0.57
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.105
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(de Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2280.00
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.440
_refine_ls_goodness_of_fit_ref   1.709
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     649
_refine_ls_number_reflns         4502
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.0370
_refine_ls_shift/su_mean         0.0060
_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         0.0672
_refine_ls_wR_factor_ref         0.0567
_reflns_number_gt                4502
_reflns_number_total             8293
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            om0101700.cif
_cod_data_source_block           srh2
_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        5581(1)
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C66 H53 Cl P4 Ru '
_cod_database_code               4077314