Synthesis, X-ray structure and electrochemical properties of hybrid binuclear metallophthalocyaninate-capped tris-pyridineoximates
Dudkin, Semyon V.; Belov, Alexander S.; Nelyubina, Yulia V.; Savchuk, Anastasia V.; Pavlov, Alexander A.; Novikov, Valentin V.; Voloshin, Yan Z.; New J. Chem. 41 (2017) 3251–; doi:10.1039/C7NJ00131B

data_7056062
_publ_section_title
;
 Synthesis, X-ray structure and electrochemical properties of hybrid
 binuclear metallophthalocyaninate-capped tris-pyridineoximates
;
_journal_issue                   9
_journal_name_full               'New J. Chem.'
_journal_page_first              3251
_journal_paper_doi               10.1039/C7NJ00131B
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C27 H36 N6 Ni O3 Sb, Cl O4'
_chemical_formula_sum            'C27 H36 Cl N6 Ni O7 Sb'
_chemical_formula_weight         772.53
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-11-15 deposited with the CCDC.
2017-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   12.9295(6)
_cell_length_b                   12.9295(6)
_cell_length_c                   31.955(3)
_cell_measurement_reflns_used    1235
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     4626.3(5)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'APEX2 (Bruker, 2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX2 DUO CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            19347
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.972
_diffrn_reflns_theta_min         1.912
_exptl_absorpt_coefficient_mu    1.627
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_correction_T_min  0.3396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 (Bruker, 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_description       needle
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.764
_refine_diff_density_min         -1.246
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2743
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0950P)^2^+1.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1279
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2327
_reflns_number_total             2743
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj00131b2.cif
_cod_data_source_block           sb
_cod_depositor_comments
'Adding full bibliography for 7056058--7056062.cif.'
_cod_original_cell_volume        4626.3(6)
_cod_database_code               7056062
_shelx_estimated_absorpt_t_min   0.686
_shelx_estimated_absorpt_t_max   0.923
_shelxl_version_number           2014/6
_shelx_res_checksum              41317