Planar-chiral ferrocene-based triazolylidene copper complexes: synthesis, characterization, and catalysis in asymmetric borylation of α,β-unsaturated ester.
Haraguchi, Ryosuke; Yamazaki, Tatsuro; Torita, Koki; Ito, Tatsuki; Fukuzawa, Shin-Ichi; Dalton transactions (Cambridge, England : 2003) 49 (2020) 17578–17583; doi:10.1039/d0dt03213a

data_7705822
_publ_section_title
;
 Planar-chiral ferrocene-based triazolylidene copper complexes: synthesis,
 characterization, and catalysis in asymmetric borylation of
 \a,\b-unsaturated ester.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17578
_journal_page_last               17583
_journal_paper_doi               10.1039/d0dt03213a
_journal_volume                  49
_journal_year                    2020
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C25 H29 Cl Cu Fe N3'
_chemical_formula_sum            'C25 H29 Cl Cu Fe N3'
_chemical_formula_weight         526.37
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc25dvfw
_audit_update_record
;
2020-06-06 deposited with the CCDC.	2020-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.249(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   8.244(4)
_cell_length_b                   15.110(6)
_cell_length_c                   9.885(4)
_cell_measurement_reflns_used    4934
_cell_measurement_temperature    93
_cell_measurement_theta_max      30.99
_cell_measurement_theta_min      2.54
_cell_volume                     1176.0(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.1086
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9551
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         3.140
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.651
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             544.00
_exptl_crystal_size_max          0.396
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.082
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.81
_refine_ls_abs_structure_details
;
 Flack x determined using 1684 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     286
_refine_ls_number_reflns         5343
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+1.3800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.0991
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                4225
_reflns_number_total             5343
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d0dt03213a2.cif
_cod_data_source_block           T(Mes-FcN)CuCl
_cod_depositor_comments
'Adding full bibliography for 7705822--7705823.cif.'
_cod_original_cell_volume        1176.1(8)
_cod_database_code               7705822
_shelx_res_checksum              31257