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_4078643
_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         'C37 H38 O3 P2 Ru1'
_chemical_formula_sum            'C37 H38 O3 P2 Ru'
_chemical_formula_weight         693.73
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   18.2760(10)
_cell_length_b                   10.680(2)
_cell_length_c                   16.1890(10)
_cell_measurement_reflns_used    7408
_cell_measurement_temperature    170
_cell_measurement_theta_max      28.92
_cell_measurement_theta_min      2.28
_cell_volume                     3159.9(6)
_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  .015
_diffrn_reflns_av_sigmaI/netI    .012
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28867
_diffrn_reflns_theta_full        28.5
_diffrn_reflns_theta_max         28.5
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .634
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  .92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          .55
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .23
_refine_diff_density_max         .983
_refine_diff_density_min         -.437
_refine_ls_abs_structure_details 'Flack xabs refined'
_refine_ls_abs_structure_Flack   -.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.052
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4099
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .025
_refine_ls_R_factor_gt           .024
_refine_ls_shift/su_max          .014
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .043
_refine_ls_wR_factor_ref         .042
_reflns_d_resolution_high        .734
_reflns_d_resolution_low         9.204
_reflns_Friedel_coverage         .97
_reflns_limit_h_max              24
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                4099
_reflns_number_total             4158
_reflns_threshold_expression     'F    >  4.00 sig(F   )'
_cod_data_source_file            om300157w_si_002.cif
_cod_data_source_block           br1183
_cod_original_sg_symbol_Hall     p_2c_-2n
_cod_original_sg_symbol_H-M      P_n_a_21
_cod_original_formula_sum        'C37 H38 O3 P2 Ru1'
_cod_database_code               4078643