Diruthenium Alkynyl Compounds with Phosphonate Capping Groups
Cummings, Steven P.; Savchenko, Julia; Fanwick, Phillip E.; Kharlamova, Anastasia; Ren, Tong; Organometallics 32 (2013) 1129–; doi:10.1021/om301247w

data_4080099
_publ_section_title
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 Diruthenium Alkynyl Compounds with Phosphonate Capping Groups
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_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1129
_journal_paper_doi               10.1021/om301247w
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C73 H75 N8 O3 P1 Ru2 S1 Si1'
_chemical_formula_sum            'C73 H75 N8 O3 P Ru2 S Si'
_chemical_formula_weight         1405.73
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                113.617(8)
_cell_angle_beta                 104.457(7)
_cell_angle_gamma                90.476(6)
_cell_formula_units_Z            2
_cell_length_a                   10.6343(2)
_cell_length_b                   19.3018(3)
_cell_length_c                   20.5439(14)
_cell_measurement_reflns_used    79374
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      66
_cell_measurement_theta_min      2
_cell_volume                     3713.3(4)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_data_collection       'CrystalClear(Rigaku, 2001)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_molecular_graphics
;
    ORTEP (Johnson, 1976)
    PLATON (Spek, 2003)
;
_computing_publication_material  'SHELX97(Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELX97 (Sheldrick, 2008)'
_computing_structure_solution
;
 Direct methods (SIR2004, Burla et al., 2005)
;
_diffrn_ambient_temperature      150.0(2)
_diffrn_measured_fraction_theta_max 0.9880
_diffrn_measurement_details
;
Data were collected on a Rigaku Rapid which has a quarter 
chi circle and a 200 degree curved image plate at a fixed 
distance of 127.4mm.  Strategy was optimized using the 
CrystalClear software.  The completeness is the best 
that can be obtained with this geometry. The missing data are not cusp 
data but mostly high angle data.
Also the use of HKL2000/SCALEPACK lowers the number 
of observed data as inconsistent equivalents are removed 
from the data set and not included in the collected total
;
_diffrn_measurement_device_type  Rigaku_Rapid_II
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'confocal optics'
_diffrn_radiation_type           CU-K\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            79374
_diffrn_reflns_theta_max         55.00
_diffrn_reflns_theta_min         2.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.294
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_platon_squeeze_details
'                                                                       '
_refine_diff_density_max         0.94
_refine_diff_density_min         -0.85
_refine_ls_d_res_high            0.94
_refine_ls_extinction_coef       0.40E-04
_refine_ls_extinction_method     'SHELXL97 (Sheldrick 2008)'
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     805
_refine_ls_number_reflns         9232
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.074
_refine_ls_R_factor_gt           0.063
_refine_ls_shift/su_max          0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1157P)^2^+3.3683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.185
_refine_ls_wR_factor_ref         0.201
_reflns_number_gt                7406
_reflns_number_total             9232
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            om301247w_si_001.cif
_cod_data_source_block           JULIA1
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_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_original_cell_volume        3713.4(3)
_cod_original_formula_sum        'C73 H75 N8 O3 P1 Ru2 S1 Si1'
_cod_database_code               4080099