Development and Mechanistic Study of Quinoline-Directed Acyl C-O Bond Activation and Alkene Oxyacylation Reactions.
Hoang, Giang T.; Walsh, Dylan J.; McGarry, Kathryn A.; Anderson, Constance B.; Douglas, Christopher J.; The Journal of organic chemistry 82 (2017) 2972–2983; doi:10.1021/acs.joc.6b03011

data_4032206
_publ_section_title
;
 Development and Mechanistic Study of Quinoline-Directed Acyl C-O Bond
 Activation and Alkene Oxyacylation Reactions.
;
_journal_issue                   6
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              2972
_journal_page_last               2983
_journal_paper_doi               10.1021/acs.joc.6b03011
_journal_volume                  82
_journal_year                    2017
_chemical_formula_moiety         'C55 H45 Cl N O5 P2 Rh'
_chemical_formula_sum            'C55 H45 Cl N O5 P2 Rh'
_chemical_formula_weight         1000.22
_chemical_name_common            12246c
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
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_cell_length_c                   10.0893(6)
_cell_measurement_reflns_used    9601
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      2.31
_cell_volume                     4555.0(5)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II Platform CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
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_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            50613
_diffrn_reflns_theta_full        27.29
_diffrn_reflns_theta_max         27.29
_diffrn_reflns_theta_min         1.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  0.8969
_exptl_absorpt_correction_T_min  0.7685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
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_refine_diff_density_max         0.405
_refine_diff_density_min         -0.340
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.053(16)
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_refine_ls_goodness_of_fit_ref   1.034
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_refine_ls_number_parameters     586
_refine_ls_number_reflns         10213
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_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0254P)^2^+1.0900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0658
_reflns_number_gt                8934
_reflns_number_total             10213
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo6b03011_si_002.cif
_cod_data_source_block           12246c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4032206.cif.
;
_cod_original_sg_symbol_H-M      Pna2(1)
_cod_database_code               4032206