Rhenabenzenes and Unexpected Coupling Products from the Reactions of Rhenacyclobutadienes with Ethoxyethyne
Lin, Ran; Lee, Ka-Ho; Sung, Herman H. Y.; Williams, Ian D.; Lin, Zhenyang; Jia, Guochen; Organometallics 34 (2015) 167–; doi:10.1021/om501034e

data_4085146
_publ_section_title
;
 Rhenabenzenes and Unexpected Coupling Products from the Reactions of
 Rhenacyclobutadienes with Ethoxyethyne
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              167
_journal_paper_doi               10.1021/om501034e
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C30 H24 N O8 Re'
_chemical_formula_sum            'C30 H24 N O8 Re'
_chemical_formula_weight         712.70
_chemical_name_systematic
;
 ? 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-05-16
_audit_creation_method
;
  Olex2 1.2-beta
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_cell_angle_alpha                83.227(4)
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_cell_angle_gamma                88.482(4)
_cell_formula_units_Z            2
_cell_length_a                   8.9083(5)
_cell_length_b                   10.5379(5)
_cell_length_c                   14.6963(6)
_cell_measurement_reflns_used    4727
_cell_measurement_temperature    99.93(16)
_cell_measurement_theta_max      74.2520
_cell_measurement_theta_min      4.9390
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_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      99.93(16)
_diffrn_detector_area_resol_mean 10.3587
_diffrn_measured_fraction_theta_full 0.9872
_diffrn_measured_fraction_theta_max 0.5401
_diffrn_measurement_details
;
  1 omega   81.00  177.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000 -180.0000 96

  2 omega  -47.00   35.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6953   37.0000  -60.0000 82

  3 omega  -92.00  -10.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6953  125.0000  -90.0000 82

  4 omega -115.00  -13.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6953  -57.0000  150.0000 102

  5 omega  -36.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.6953  -77.0000   60.0000 105

  6 omega   75.00  108.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000 -180.0000 33

  7 omega   80.00  178.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000  -90.0000 98

  8 omega   36.00   96.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000  -60.0000 60

  9 omega   38.00   98.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000 -120.0000 60

 10 omega   49.00  112.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000   90.0000 63

 11 omega   37.00  141.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -61.0000   90.0000 104

 12 omega   33.00   90.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000    0.0000 57

 13 omega   32.00  115.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000  -60.0000 83
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1726027000
_diffrn_orient_matrix_UB_12      -0.0148859000
_diffrn_orient_matrix_UB_13      -0.0347516000
_diffrn_orient_matrix_UB_21      0.0196197000
_diffrn_orient_matrix_UB_22      0.1456125000
_diffrn_orient_matrix_UB_23      -0.0050319000
_diffrn_orient_matrix_UB_31      0.0270250000
_diffrn_orient_matrix_UB_32      -0.0158019000
_diffrn_orient_matrix_UB_33      0.1013684000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
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_diffrn_reflns_limit_l_max       18
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_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_voltage           50
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_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.05
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_refine_diff_density_max         1.163
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         5209
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_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0407P)^2^+0.5659P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0740
_reflns_number_gt                4742
_reflns_number_total             5209
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om501034e_si_003.cif
_cod_data_source_block           cpd8_ran28cult
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4085145--4085148.cif.
;
_cod_original_cell_volume        1347.62(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4085146
_reflns_odcompleteness_completeness 98.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13