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_7058154
_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         'C42 H33 Cu F3 Fe N4 P2, Cl O4'
_chemical_formula_sum            'C42 H33 Cl Cu F3 Fe N4 O4 P2'
_chemical_formula_weight         931.50
_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   difmap
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-01-18
_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                93.122(2)
_cell_angle_beta                 106.817(2)
_cell_angle_gamma                107.096(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3107(8)
_cell_length_b                   12.1874(8)
_cell_length_c                   16.3416(11)
_cell_measurement_reflns_used    9236
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.825
_cell_measurement_theta_min      2.952
_cell_volume                     2036.9(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART'
_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 0.995
_diffrn_measured_fraction_theta_max 0.994
_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  0.0242
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35734
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.854
_diffrn_reflns_theta_min         3.061
_exptl_absorpt_coefficient_mu    1.083
_exptl_absorpt_correction_T_max  0.8044
_exptl_absorpt_correction_T_min  0.7810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         9631
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0470P)^2^+3.1036P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1281
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7252
_reflns_number_total             9631
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj05924a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7058154--7058160.cif.'
_cod_database_code               7058154
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.804
_shelx_estimated_absorpt_t_min   0.781
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O2A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uiso(C8B) = Uiso(C8A)
2. Rigid body (RIGU) restrains
 O2A, O2B, O4B, O3', O3, O4A, O1B, O1A, Cl1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: O1B(0.3) O2B(0.7) O3(0.7) O3'(0.3) O4B(0.3) F1(0.9) F2(0.9)
 F3(0.9) C8B(0.1) F1AA(0.1) F0AA(0.1) F11(0.1) C8A(0.9) O1A(0.7) O2A(0.3)
 O4A(0.7)
 Fixed Uiso: H1(0.061) H2(0.076) H3(0.081) H4(0.072) H10(0.077) H11(0.101)
 H12(0.11) H13(0.099) H14(0.071) H16(0.057) H17(0.07) H18(0.08) H19(0.082)
 H20(0.066) H22(0.078) H23(0.117) H24(0.113) H25(0.094) H26(0.073) H28(0.07)
 H29(0.09) H30(0.092) H31(0.085) H32(0.063) H34(0.066) H35(0.088) H36(0.089)
 H37(0.066) H39(0.058) H40(0.076) H41(0.082) H42(0.063) H2A(0.076)
 Fixed X: H1(0.445499) H2(0.3943) H3(0.558701) H4(0.7738) H10(0.831301)
 H11(0.988999) H12(1.0398) H13(0.936799) H14(0.776699) H16(0.401999)
 H17(0.2041) H18(0.1941) H19(0.3829) H20(0.5814) H22(0.937399) H23(1.1)
 H24(1.0528) H25(0.8461) H26(0.6821) H28(0.725901) H29(0.615601) H30(0.393001)
 H31(0.279599) H32(0.3892) H34(0.525901) H35(0.6154) H36(0.8146) H37(0.850101)
 H39(0.411901) H40(0.3391) H41(0.4923) H42(0.663201) H2A(0.979399)
 Fixed Y: H1(0.468901) H2(0.2862) H3(0.2244) H4(0.3457) H10(1.0771)
 H11(1.191401) H12(1.1161) H13(0.9247) H14(0.808101) H16(0.6807) H17(0.6976)
 H18(0.8695) H19(1.0245) H20(1.0106) H22(0.700399) H23(0.7187) H24(0.614901)
 H25(0.4958) H26(0.475699) H28(0.3825) H29(0.1894) H30(0.119801) H31(0.2419)
 H32(0.436499) H34(0.9782) H35(1.0443) H36(0.979599) H37(0.8718) H39(0.6524)
 H40(0.766) H41(0.7918) H42(0.695801) H2A(0.5014)
 Fixed Z: H1(0.125601) H2(0.0506) H3(0.030499) H4(0.0869) H10(0.2723)
 H11(0.221101) H12(0.110801) H13(0.0497) H14(0.0978) H16(0.157701) H17(0.0817)
 H18(0.0337) H19(0.061001) H20(0.1407) H22(0.4309) H23(0.560801) H24(0.6666)
 H25(0.6462) H26(0.5168) H28(0.3335) H29(0.2811) H30(0.243) H31(0.263)
 H32(0.318601) H34(0.3134) H35(0.477399) H36(0.5392) H37(0.4139) H39(0.2921)
 H40(0.3942) H41(0.5472) H42(0.5431) H2A(0.1386)
;
_shelx_res_checksum              87202
_olex2_submission_special_instructions 'No special instructions were received'