Ruthenium indenylidene "1(st) generation" olefin metathesis catalysts containing triisopropyl phosphite.
Guidone, Stefano; Nahra, Fady; Slawin, Alexandra M. Z.; Cazin, Catherine S. J.; Beilstein journal of organic chemistry 11 (2015) 1520–1527; doi:10.3762/bjoc.11.166

data_4031364
_publ_section_title
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 Ruthenium indenylidene &quot;1(st) generation&quot; olefin metathesis
 catalysts containing triisopropyl phosphite.
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_journal_name_full               'Beilstein journal of organic chemistry'
_journal_page_first              1520
_journal_page_last               1527
_journal_paper_doi               10.3762/bjoc.11.166
_journal_volume                  11
_journal_year                    2015
_chemical_formula_moiety         'C42 H64 Cl2 O3 P2 Ru, 0.5(C6 H14)'
_chemical_formula_sum            'C45 H71 Cl2 O3 P2 Ru'
_chemical_formula_weight         893.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.703(2)
_cell_length_b                   16.085(3)
_cell_length_c                   41.003(7)
_cell_measurement_reflns_used    29486
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      1.3
_cell_volume                     9038(3)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\w scans'
_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  0.1184
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            67079
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.45
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             3784
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.119
_refine_diff_density_min         -1.678
_refine_diff_density_rms         0.373
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.270
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         8344
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.270
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1190P)^2^+9.1519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1980
_refine_ls_wR_factor_ref         0.2295
_reflns_number_gt                7198
_reflns_number_total             8344
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1860-5397-11-166-S2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/Beilstein/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4031363--4031365.cif.
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4031364