A spectroscopic, electrochemical and structural study of polarizable, dipolar ruthenium(II) arsine complexes as models for chromophores with large quadratic non-linear optical responses
Coe, Benjamin J.; Beyer, Tim; Jeffery, John C.; Coles, Simon J.; Gelbrich, Thomas; Hursthouse, Michael B.; Light, Mark E.; Journal of the Chemical Society, Dalton Transactions  (2000) 797–; doi:10.1039/a909336b

data_7009210
_publ_section_title
;
 A spectroscopic, electrochemical and structural study of polarizable,
 dipolar ruthenium(II) arsine complexes as models for chromophores with
 large quadratic non-linear optical responses
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              797
_journal_paper_doi               10.1039/a909336b
_journal_year                    2000
_chemical_formula_sum            'C38 H46 As4 Cl F12 N5 O4 P2 Ru'
_chemical_formula_weight         1362.94
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.745(2)
_cell_angle_beta                 95.169(2)
_cell_angle_gamma                90.339(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1453(4)
_cell_length_b                   13.7579(4)
_cell_length_c                   15.7162(5)
_cell_measurement_temperature    150(2)
_cell_volume                     2474.98(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0918
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22636
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    3.178
_exptl_absorpt_correction_T_max  0.6471
_exptl_absorpt_correction_T_min  0.5038
_exptl_crystal_colour            brownish
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.135
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         8695
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                5725
_reflns_number_total             8695
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a909336b.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2474.97(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009210