Visible-light induced copper(i)-catalysed denitrogenative oxidative coupling of hydrazinylpyridines with terminal alkynes
Charpe, Vaibhav Pramod; Hande, Aniket A.; Sagadevan, Arunachalam; Hwang, Kuo Chu; Green Chemistry 20 (2018) 4859–; doi:10.1039/C8GC01180J

data_7231382
_publ_section_title
;
 Visible-light induced copper(i)-catalysed denitrogenative oxidative
 coupling of hydrazinylpyridines with terminal alkynes
;
_journal_issue                   21
_journal_name_full               'Green Chemistry'
_journal_page_first              4859
_journal_paper_doi               10.1039/C8GC01180J
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C14 H7 F4 N'
_chemical_formula_weight         265.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2018-08-10 deposited with the CCDC.
2018-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.518(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.274(3)
_cell_length_b                   14.344(3)
_cell_length_c                   6.1256(12)
_cell_measurement_reflns_used    2286
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.4100
_cell_measurement_theta_min      2.8401
_cell_volume                     1142.8(4)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker APEX2'
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_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
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_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            8087
_diffrn_reflns_point_group_measured_fraction_full 0.974
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_exptl_absorpt_coefficient_mu    0.137
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_exptl_crystal_colour            Colorless
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_exptl_crystal_density_meas      ?
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_exptl_crystal_description       Lamellar
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0740P)^2^+0.2823P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1476
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1629
_reflns_number_total             2261
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8gc01180j2.cif
_cod_data_source_block           170634LT
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7231382.cif.
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_cod_database_code               7231382
_shelxl_version_number           2014/6
_shelx_res_checksum              2261