Diruthenium Phenylacetylide Complexes Bearingpara-/meta-Amino Phenyl Substituents
Cummings, Steven P.; Cao, Zhi; Liskey, Carl W.; Geanes, Alex R.; Fanwick, Phillip E.; Hassell, Kerry M.; Ren, Tong; Organometallics 29 (2010) 2783–; doi:10.1021/om100263c

data_4066059
_publ_section_title
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 Diruthenium Phenylacetylide Complexes Bearingpara-/meta-Amino Phenyl
 Substituents
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_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2783
_journal_paper_doi               10.1021/om100263c
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C60 H58 N9 O8 Ru2,3(C4 H8 O1)'
_chemical_formula_sum            'C72 H82 N9 O11 Ru2'
_chemical_formula_weight         1451.65
_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_type_scat_source
'International Tables for Crystallography (Vol C)'
_cell_angle_alpha                105.296(6)
_cell_angle_beta                 90.477(8)
_cell_angle_gamma                97.294(8)
_cell_formula_units_Z            2
_cell_length_a                   13.2318(13)
_cell_length_b                   13.9353(13)
_cell_length_c                   21.626(2)
_cell_measurement_reflns_used    29881
_cell_measurement_temperature    150.00(2)
_cell_measurement_theta_max      59
_cell_measurement_theta_min      3
_cell_volume                     3811.6(6)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_molecular_graphics
;
    ORTEP (Johnson, 1976)
    PLATON (Spek, 1997)
;
_computing_publication_material  'SHELX97(Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELX97 (Sheldrick, 2008)'
_computing_structure_solution
;
 PATTY (DIRDIF99, Beurskins, 1999)
;
_diffrn_ambient_temperature      150.00(2)
_diffrn_measured_fraction_theta_full 0.9210
_diffrn_measured_fraction_theta_max 0.9210
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'graphite 002'
_diffrn_radiation_type           CU-K\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29881
_diffrn_reflns_theta_full        55.0
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         3.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.753
_exptl_absorpt_correction_T_max  0.8606
_exptl_absorpt_correction_T_min  0.7193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1506
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_platon_squeeze_details
'                                                                       '
_refine_diff_density_max         1.54
_refine_diff_density_min         -0.71
_refine_ls_d_res_high            0.94
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     855
_refine_ls_number_reflns         8807
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.105
_refine_ls_R_factor_gt           0.087
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.1871P)^2^+2.1487P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.259
_refine_ls_wR_factor_ref         0.279
_reflns_number_gt                6551
_reflns_number_total             8807
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            om100263c_si_002.cif
_cod_data_source_block           compd1b
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

data name '_exptl_absorpt__process_details' was replaced with
'_exptl_absorpt_process_details' as specified in the replacement file
'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
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_cod_database_code               4066059