Efficient heterogeneous hydroboration of alkynes: enhancing the catalytic activity by Cu(0) incorporated CuFe2O4 nanoparticles
Zeng, Xianghua; Gong, Chunhua; Guo, Haiyang; Xu, Hao; Zhang, Junyong; Xie, Jingli; New Journal of Chemistry 42 (2018) 17346–; doi:10.1039/C8NJ03708F

data_7057728
_publ_section_title
;
 Efficient heterogeneous hydroboration of alkynes: enhancing the catalytic
 activity by Cu(0) incorporated CuFe2O4 nanoparticles
;
_journal_issue                   21
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17346
_journal_paper_doi               10.1039/C8NJ03708F
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C16 H27 B O3'
_chemical_formula_weight         278.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-06 deposited with the CCDC.
2018-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.245(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.2578(5)
_cell_length_b                   13.1115(6)
_cell_length_c                   10.1534(4)
_cell_measurement_reflns_used    1014
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      1.00000
_cell_measurement_theta_min      0.92996
_cell_volume                     828.13(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2959
_diffrn_reflns_point_group_measured_fraction_full 0.749
_diffrn_reflns_point_group_measured_fraction_max 0.720
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.247
_diffrn_reflns_theta_min         4.381
_exptl_absorpt_coefficient_mu    0.582
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details
;
 Flack x determined using 459 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.4(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2354
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0890P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1458
_reflns_Friedel_coverage         0.423
_reflns_Friedel_fraction_full    0.478
_reflns_Friedel_fraction_max     0.449
_reflns_number_gt                1816
_reflns_number_total             2354
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj03708f2.cif
_cod_data_source_block           20180413b
_cod_depositor_comments          'Adding full bibliography for 7057728.cif.'
_cod_database_code               7057728
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              16583