Heterobimetallic copper(i) complexes bearing both 1,1′-bis(diphenylphosphino)ferrocene and functionalized 3-(2′-pyridyl)-1,2,4-triazole
Chen, Jing-Lin; Zeng, Xue-Hua; Ganesan, Paramaguru; He, Li-Hua; Liao, Jin-Sheng; Liu, Sui-Jun; Wen, He-Rui; Zhao, Feng; Chi, Yun; New Journal of Chemistry 43 (2019) 4261–; doi:10.1039/C8NJ05924A

data_7058157
_publ_section_title
;
 Heterobimetallic copper(i) complexes bearing both
 1,1&#x2032;-bis(diphenylphosphino)ferrocene and functionalized
 3-(2&#x2032;-pyridyl)-1,2,4-triazole
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4261
_journal_paper_doi               10.1039/C8NJ05924A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C43 H34 Cu F3 Fe N4 P2'
_chemical_formula_sum            'C43 H34 Cu F3 Fe N4 P2'
_chemical_formula_weight         845.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2019-01-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-01-26 deposited with the CCDC.
2019-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                63.638(3)
_cell_angle_beta                 67.654(3)
_cell_angle_gamma                87.745(4)
_cell_formula_units_Z            2
_cell_length_a                   11.6340(18)
_cell_length_b                   14.542(2)
_cell_length_c                   15.262(2)
_cell_measurement_reflns_used    9798
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.608
_cell_measurement_theta_min      3.166
_cell_volume                     2113.5(5)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'D8 QUEST'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35824
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.665
_diffrn_reflns_theta_min         2.832
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         9766
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0592P)^2^+3.0793P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1469
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7255
_reflns_number_total             9766
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj05924a2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7058154--7058160.cif.'
_cod_database_code               7058157
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.830
_shelx_estimated_absorpt_t_min   0.801
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C9B-C8 \\sim C9A-C8
 with sigma of 0.02
 F3-C9B \\sim F0AA-C9A
 with sigma of 0.02
 F3-C9B \\sim F1A-C9B \\sim F1B-C9A \\sim F2A-C9B \\sim F2B-C9A \\sim F0AA-C9A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(C9B) = Uiso(C9A)
Uanis(F1A) = Uanis(F2B)
Uanis(F1B) = Uanis(F2A)
4. Others
 Fixed Sof: C9B(0.5) F1B(0.5) F2B(0.5) F3(0.5) F0AA(0.5) C9A(0.5) F2A(0.5)
 F1A(0.5)
 Fixed Uiso: H20(0.089) H33(0.08) H32(0.101) H29(0.094) H2(0.084) H21(0.075)
 H27(0.076) H26(0.099) H30(0.133) H12(0.077) H1(0.07) H42(0.069) H25(0.091)
 H43(0.056) H40(0.057) H31(0.114) H15(0.059) H37(0.065) H35(0.056) H41(0.068)
 H13(0.085) H17(0.059) H5(0.068) H11(0.059) H23(0.058) H38(0.051) H24(0.074)
 H19(0.079) H36(0.063) H18(0.072)
5.a Aromatic/amide H refined with riding coordinates:
 C14(H14)
5.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_shelx_res_checksum              35896
_shelx_fab_checksum              9281
_olex2_submission_special_instructions 'No special instructions were received'