Facile Decarboxylation of Propiolic Acid on a Ruthenium Center and Related Chemistry
Bowie, John H.; Bruce, Michael I.; Buntine, Mark A.; Gentleman, Alexander S.; Graham, David C.; Low, Paul J.; Metha, Gregory F.; Mitchell, Cassandra; Parker, Christian R.; Skelton, Brian W.; White, Allan H.; Organometallics 31 (2012) 5262–; doi:10.1021/om300157w

data_4078646
_publ_section_title
;
 Facile Decarboxylation of Propiolic Acid on a Ruthenium Center and
 Related Chemistry
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              5262
_journal_paper_doi               10.1021/om300157w
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C35 H32 O2 P2 Ru, C H2 Cl2'
_chemical_formula_sum            'C36 H34 Cl2 O2 P2 Ru'
_chemical_formula_weight         732.59
_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                80.644(3)
_cell_angle_beta                 80.180(3)
_cell_angle_gamma                73.254(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8400(10)
_cell_length_b                   12.126(2)
_cell_length_c                   16.502(3)
_cell_measurement_reflns_used    7258
_cell_measurement_temperature    170
_cell_measurement_theta_max      33.1
_cell_measurement_theta_min      2.52
_cell_volume                     1657.0(4)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      170
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .033
_diffrn_reflns_av_sigmaI/netI    .041
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22965
_diffrn_reflns_theta_full        32.2
_diffrn_reflns_theta_max         32.2
_diffrn_reflns_theta_min         1.26
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .762
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  .787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             748
_exptl_crystal_size_max          .55
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .1
_refine_diff_density_max         2.127
_refine_diff_density_min         -2.297
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.021
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     397
_refine_ls_number_reflns         11435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .054
_refine_ls_R_factor_gt           .046
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         .0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .109
_refine_ls_wR_factor_ref         .119
_reflns_d_resolution_high        .667
_reflns_d_resolution_low         16.09
_reflns_Friedel_coverage         0
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              18
_reflns_limit_k_min              -16
_reflns_limit_l_max              24
_reflns_limit_l_min              -23
_reflns_number_gt                9832
_reflns_number_total             11435
_reflns_threshold_expression     'I >  2.00 sig(I)'
_cod_data_source_file            om300157w_si_002.cif
_cod_data_source_block           br1199
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_original_formula_sum        'C36 H34 Cl2 O2 P2 Ru1'
_cod_database_code               4078646