Design and Synthesis of Ruthenium Oligothienylacetylide Complexes. New Materials for Acoustically Induced Nonlinear Optics
Fillaut, Jean-Luc; Perruchon, Johann; Blanchard, Philippe; Roncali, Jean; Golhen, Stéphane; Allain, Magali; Migalsaka-Zalas, Anna; Kityk, Ivan V.; Sahraoui, Bouchta; Organometallics 24 (2005) 687–695; doi:10.1021/om049236s

data_4060135
_publ_section_title
;
 Design and Synthesis of Ruthenium Oligothienylacetylide Complexes.
 New Materials for Acoustically Induced Nonlinear Optics
;
_journal_coden_ASTM              ORGND7
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              687
_journal_page_last               695
_journal_paper_doi               10.1021/om049236s
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C11 H7 Br O S2'
_chemical_formula_sum            'C11 H7 Br O S2'
_chemical_formula_weight         299.21
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.48(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0389(7)
_cell_length_b                   7.536(1)
_cell_length_c                   18.853(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.4
_cell_volume                     1138.6(4)
_diffrn_ambient_temperature      294
_diffrn_measurement_device_type  Enraf_Nonius_MACH3
_diffrn_measurement_method       w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  2.620
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            2322
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.935
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3586
_exptl_absorpt_correction_type   psi_scan_(North,_Phillips,_Mathews,_1968)
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.74
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.91
_exptl_crystal_size_mid          0.74
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.502
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_ref   2.084
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1252
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.096
_refine_ls_R_factor_gt           0.054
_refine_ls_shift/esd_mean        0.001
_refine_ls_shift/su_max          0.008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.087
_refine_ls_wR_factor_ref         0.083
_reflns_number_gt                1252
_reflns_number_total             2162
_reflns_threshold_expression     >3.0\s(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0064
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-02
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4060135