Ni-catalyzed intramolecular cycloaddition of methylenecyclopropanes to alkynes.
Yao, Bangben; Li, Yong; Liang, Zunjun; Zhang, Yuhong; Organic letters 13 (2011) 640–643; doi:10.1021/ol1028628

data_1501922
_publ_section_title
;
 Ni-catalyzed intramolecular cycloaddition of methylenecyclopropanes to
 alkynes.
;
_journal_issue                   4
_journal_name_full               'Organic letters'
_journal_page_first              640
_journal_page_last               643
_journal_paper_doi               10.1021/ol1028628
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C18 H13 F'
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_chemical_name_systematic
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 ? 
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_cell_angle_gamma                90.00
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_cell_length_b                   18.4728(17)
_cell_length_c                   16.5041(19)
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_cell_measurement_temperature    293(2)
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CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET) 
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_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET) 
(compiled Nov  6 2009,16:24:50) 
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CrysAlisPro, Oxford Diffraction Ltd., 
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(compiled Nov  6 2009,16:24:50) 
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 OLEX2: a complete structure solution, refinement and analysis program. 
 Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341 
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 OLEX2: a complete structure solution, refinement and analysis program. 
 Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341 
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_sigmaI/netI    0.1061
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15414
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.9959
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CrysAlisPro, Oxford Diffraction Ltd., 
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Empirical absorption correction using spherical harmonics, 
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_exptl_special_details 
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.113
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.027
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     343
_refine_ls_number_reflns         4548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1283
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0389
_refine_ls_wR_factor_ref         0.0419
_reflns_number_gt                1819
_reflns_number_total             4548
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol1028628_si_002.cif
_cod_data_source_block           100608_076b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1501922