A Photoswitchable Olefin Metathesis Catalyst
Teator, Aaron J.; Shao, Huiling; Lu, Gang; Liu, Peng; Bielawski, Christopher W.; Organometallics 36 (2017) 490–; doi:10.1021/acs.organomet.6b00913

data_4086899
_publ_section_title
;
 A Photoswitchable Olefin Metathesis Catalyst
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              490
_journal_paper_doi               10.1021/acs.organomet.6b00913
_journal_volume                  36
_journal_year                    2017
_chemical_formula_moiety         'C53 H52 Cl2 N2 O Ru S2, 0.5(C6 H6)'
_chemical_formula_sum            'C56 H55 Cl2 N2 O Ru S2'
_chemical_formula_weight         1008.11
_chemical_name_common            PhTh-HG2
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                116.309(12)
_cell_angle_beta                 101.83(5)
_cell_angle_gamma                104.59(4)
_cell_formula_units_Z            2
_cell_length_a                   13.0991(13)
_cell_length_b                   14.6391(3)
_cell_length_c                   15.606(5)
_cell_measurement_reflns_used    789
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      25.4
_cell_volume                     2417.0(16)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_av_unetI/netI     0.1043
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            30237
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.442
_diffrn_reflns_theta_min         6.799
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    4.770
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.285
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1046
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.618
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         8679
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0553P)^2^+1.2188P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1190
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6249
_reflns_number_total             8679
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00913_si_002.cif
_cod_data_source_block           PhTh-HG2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4086899.cif.
;
_cod_original_cell_volume        2416.9(10)
_cod_database_code               4086899
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              87040
_shelx_hkl_checksum              47509