Rhodium-catalyzed anti-Markovnikov intermolecular hydroalkoxylation of terminal acetylenes.
Kondo, Masataka; Kochi, Takuya; Kakiuchi, Fumitoshi; Journal of the American Chemical Society 133 (2011) 32–34; doi:10.1021/ja1097385

data_4101610
_publ_section_title
;
 Rhodium-catalyzed anti-Markovnikov intermolecular hydroalkoxylation of
 terminal acetylenes.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              32
_journal_page_last               34
_journal_paper_doi               10.1021/ja1097385
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C22 H20 O'
_chemical_formula_weight         300.38
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.117(12)
_cell_angle_beta                 85.055(13)
_cell_angle_gamma                62.857(9)
_cell_formula_units_Z            2
_cell_length_a                   8.960(3)
_cell_length_b                   9.118(2)
_cell_length_c                   11.358(4)
_cell_measurement_reflns_used    1783
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.1582
_cell_volume                     808.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.9782
_exptl_absorpt_correction_T_min  0.9641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998). Private communication to the Rigaku Corporation'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
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_refine_diff_density_min         -0.162
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2756
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_refine_ls_R_factor_all          0.0408
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+0.0493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                2349
_reflns_number_total             2756
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1097385_si_002.cif
_cod_data_source_block           4pa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 

The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4101610