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_7058155
_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 H32 Cu F3 Fe N4 P2, H2 O'
_chemical_formula_sum            'C42 H34 Cu F3 Fe N4 O P2'
_chemical_formula_weight         849.06
_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                82.9510(10)
_cell_angle_beta                 72.2160(10)
_cell_angle_gamma                84.2850(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0101(6)
_cell_length_b                   11.7274(6)
_cell_length_c                   15.4169(8)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.698
_cell_measurement_theta_min      2.788
_cell_volume                     1877.11(17)
_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 0.997
_diffrn_measured_fraction_theta_max 0.987
_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  0.0211
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38460
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.730
_diffrn_reflns_theta_min         2.788
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_T_max  0.8029
_exptl_absorpt_correction_T_min  0.7794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0386P)^2^+1.2174P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0803
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7392
_reflns_number_total             8714
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj05924a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7058154--7058160.cif.'
_cod_database_code               7058155
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.803
_shelx_estimated_absorpt_t_min   0.779
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Uiso: H1(0.036) H2(0.045) H3(0.049) H4(0.04) H10(0.035) H11(0.045)
 H12(0.049) H13(0.046) H14(0.035) H16(0.033) H17(0.041) H18(0.049) H19(0.055)
 H20(0.04) H22(0.035) H23(0.044) H24(0.048) H25(0.054) H26(0.046) H28(0.05)
 H29(0.068) H30(0.071) H31(0.072) H32(0.054) H34(0.034) H35(0.041) H36(0.043)
 H37(0.033) H39(0.037) H40(0.047) H41(0.045) H42(0.034)
 Fixed X: H1(0.1857) H2(0.21191) H3(0.415999) H4(0.5872) H10(-0.0547) H11(-
 0.2248) H12(-0.191) H13(0.0107) H14(0.180901) H16(0.1265) H17(0.2162)
 H18(0.428801) H19(0.55331) H20(0.466599) H22(0.1404) H23(-0.0065) H24(0.0291)
 H25(0.2079) H26(0.3543) H28(0.5195) H29(0.7177) H30(0.8492) H31(0.784489)
 H32(0.5863) H34(0.199201) H35(0.0714) H36(-0.023312) H37(0.0463) H39(0.249589)
 H40(0.2718) H41(0.406488) H42(0.4702)
 Fixed Y: H1(0.82931) H2(0.876699) H3(0.904589) H4(0.8869) H10(0.9117)
 H11(1.0157) H12(1.1323) H13(1.138801) H14(1.0303) H16(1.0925) H17(1.219)
 H18(1.1934) H19(1.0421) H20(0.916399) H22(0.64311) H23(0.5378) H24(0.3409)
 H25(0.2482) H26(0.3524) H28(0.576488) H29(0.4969) H30(0.4001) H31(0.383101)
 H32(0.461801) H34(0.859301) H35(0.7026) H36(0.5856) H37(0.6694) H39(0.4216)
 H40(0.4538) H41(0.625811) H42(0.7027)
 Fixed Z: H1(0.072) H2(-0.0809) H3(-0.1796) H4(-0.1201) H10(0.403) H11(0.3662)
 H12(0.2302) H13(0.128311) H14(0.16081) H16(0.4033) H17(0.4658) H18(0.4589)
 H19(0.3872) H20(0.32161) H22(0.2079) H23(0.1775) H24(0.175301) H25(0.2068)
 H26(0.2385) H28(0.061601) H29(-0.0164) H30(0.0628) H31(0.219399) H32(0.299)
 H34(0.5221) H35(0.633201) H36(0.542) H37(0.373301) H39(0.4203) H40(0.576589)
 H41(0.5547) H42(0.385201)
3.a Riding coordinates:
 O1(H1A,H1B)
;
_shelx_res_checksum              33462
_olex2_submission_special_instructions 'No special instructions were received'