A ferrocene functionalized Schiff base containing Cu(ii) complex: synthesis, characterization and parts-per-million level catalysis for azide alkyne cycloaddition.
Gayen, Firdaus Rahaman; Ali, Abdul Aziz; Bora, Debashree; Roy, Saptarshi; Saha, Supriya; Saikia, Lakshi; Goswamee, Rajib Lochan; Saha, Biswajit; Dalton transactions (Cambridge, England : 2003) 49 (2020) 6578–6586; doi:10.1039/d0dt00915f

data_7704023
_publ_section_title
;
 A ferrocene functionalized Schiff base containing Cu(ii) complex:
 synthesis, characterization and parts-per-million level catalysis for
 azide alkyne cycloaddition.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6578
_journal_page_last               6586
_journal_paper_doi               10.1039/d0dt00915f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C54 H40 Cu Fe2 N2 O2'
_chemical_formula_sum            'C54 H40 Cu Fe2 N2 O2'
_chemical_formula_weight         924.12
_chemical_name_common            3sep
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-04-06 deposited with the CCDC.	2020-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.3030(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.0021(4)
_cell_length_b                   12.9594(5)
_cell_length_c                   15.1607(5)
_cell_measurement_reflns_used    4859
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.285
_cell_measurement_theta_min      2.529
_cell_volume                     1959.61(13)
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 95
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30913
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.285
_diffrn_reflns_theta_min         2.529
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_description       needle
_exptl_crystal_F_000             950
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0590P)^2^+1.8223P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1305
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3537
_reflns_number_total             4859
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00915f2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7704022--7704023.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7704023
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.858
_shelx_estimated_absorpt_t_max   0.962
_shelx_res_checksum              82509