Synthesis and crystal structure of 1,1'-bis{[4-(pyridin-2-yl)-1,2,3-triazol-1-yl]methyl}ferrocene, and its complexation with Cu^I^
Pokharel, Uttam R.; Naquin, Aaron P.; Brochon, Connor P.; Fronczek, Frank R.; Acta Crystallographica Section E 76 (2020) 1582–1586; doi:10.1107/S2056989020011901

data_2243572
_publ_section_title
;
 Synthesis and crystal structure of
 1,1'-bis{[4-(pyridin-2-yl)-1,2,3-triazol-1-yl]methyl}ferrocene, and its
 complexation with Cu^I^
;
_journal_coeditor_code           PK2645
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1582
_journal_page_last               1586
_journal_paper_doi               10.1107/S2056989020011901
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Fe (C13 H11 N4)2]'
_chemical_formula_moiety         'C26 H22 Fe N8'
_chemical_formula_sum            'C26 H22 Fe N8'
_chemical_formula_weight         502.36
_chemical_name_systematic
;
1,1'-Bis{[4-(pyridin-2-yl)-1,2,3-triazol-1-yl]methyl}ferrocene
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                82.064(3)
_cell_angle_beta                 84.754(4)
_cell_angle_gamma                77.739(4)
_cell_formula_units_Z            1
_cell_length_a                   5.7905(3)
_cell_length_b                   9.7461(5)
_cell_length_c                   10.1720(4)
_cell_measurement_reflns_used    2644
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      33.12
_cell_measurement_theta_min      3.13
_cell_volume                     554.44(5)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7058
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         33.155
_diffrn_reflns_theta_min         2.026
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       fragment
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         4199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0526P)^2^+0.1400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                3569
_reflns_number_total             4199
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2645sup1.cif
_cod_data_source_block           I
_cod_database_code               2243572
_shelx_estimated_absorpt_t_min   0.919
_shelx_estimated_absorpt_t_max   0.945
_shelx_hkl_checksum              14668
_shelx_res_checksum              73987
_cod_database_fobs_code 2243572