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_4078644
_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         'C36 H37 O3 P2 Ru,  F6 P'
_chemical_formula_sum            'C36 H37 F6 O3 P3 Ru'
_chemical_formula_weight         825.67
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 95.7380(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   16.5480(10)
_cell_length_b                   11.421(2)
_cell_length_c                   18.3480(10)
_cell_measurement_reflns_used    5558
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.24
_cell_measurement_theta_min      2.39
_cell_volume                     3450.3(7)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        xtal
_computing_molecular_graphics    'xtal PIG'
_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  .056
_diffrn_reflns_av_sigmaI/netI    .046
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10650
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .662
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  .80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            pale_green
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .16
_refine_diff_density_max         2.38
_refine_diff_density_min         -1.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.118
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     504
_refine_ls_number_reflns         7043
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          .066
_refine_ls_R_factor_gt           .054
_refine_ls_shift/su_max          .006
_refine_ls_shift/su_mean         .0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .118
_refine_ls_wR_factor_ref         .133
_reflns_d_resolution_high        .8
_reflns_d_resolution_low         12.851
_reflns_Friedel_coverage         0
_reflns_limit_h_max              20
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              -22
_reflns_number_gt                5816
_reflns_number_total             7043
_reflns_threshold_expression     'I >  2.00 sig(I)'
_cod_data_source_file            om300157w_si_002.cif
_cod_data_source_block           br1188
_cod_original_sg_symbol_Hall     -p_2yn
_cod_original_sg_symbol_H-M      P_1_21/n_1
_cod_database_code               4078644