Mechanochemical ruthenium-catalyzed olefin metathesis.
Do, Jean-Louis; Mottillo, Cristina; Tan, Davin; Štrukil, Vjekoslav; Friščić, Tomislav; Journal of the American Chemical Society 137 (2015) 2476–2479; doi:10.1021/jacs.5b00151

data_4129284
_publ_section_title
;
 Mechanochemical ruthenium-catalyzed olefin metathesis.
;
_journal_issue                   7
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2476
_journal_page_last               2479
_journal_paper_doi               10.1021/jacs.5b00151
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         C11H9N3O5
_chemical_formula_sum            'C11 H9 N3 O5'
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_space_group_name_Hall           '-P 2ac 2ab'
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_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_a                   15.2219(8)
_cell_length_b                   7.3672(3)
_cell_length_c                   20.4067(9)
_cell_measurement_temperature    296(2)
_cell_volume                     2288.46(18)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_unetI/netI     0.0097
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_min       -19
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_diffrn_reflns_limit_l_max       25
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         1.996
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
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_exptl_crystal_description       prism
_exptl_crystal_F_000             1088
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_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.199
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2333
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0445
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_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^)+(0.0542P)^2^+0.5929P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
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_reflns_number_gt                2005
_reflns_number_total             2333
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b00151_si_002.cif
_cod_data_source_block           5b
_cod_database_code               4129284
_shelx_estimated_absorpt_t_min   0.941
_shelx_estimated_absorpt_t_max   0.952
_shelxl_version_number           2014-3
_shelx_res_checksum              84208
_shelx_hkl_checksum              16016