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_7056059
_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         'C53 H37 Fe N14 O3 Zr, Cl O4'
_chemical_formula_sum            'C53 H37 Cl Fe N14 O7 Zr'
_chemical_formula_weight         1164.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-09-06 deposited with the CCDC.
2017-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.255(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7726(16)
_cell_length_b                   12.7063(16)
_cell_length_c                   29.868(4)
_cell_measurement_reflns_used    4420
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     4769.9(11)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1888
_diffrn_reflns_av_unetI/netI     0.0987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            75600
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         1.746
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_correction_T_min  0.3667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 (Bruker, 2005)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_description       plate
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         3.937
_refine_diff_density_min         -1.379
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.558
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         9372
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.559
_refine_ls_R_factor_all          0.1614
_refine_ls_R_factor_gt           0.1076
_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^)+(0.0780P)^2^+2.0766P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2301
_refine_ls_wR_factor_ref         0.2488
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6010
_reflns_number_total             9372
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj00131b2.cif
_cod_data_source_block           FeZr
_cod_depositor_comments
'Adding full bibliography for 7056058--7056062.cif.'
_cod_original_cell_volume        4770.0(10)
_cod_database_code               7056059
_shelx_estimated_absorpt_t_min   0.804
_shelx_estimated_absorpt_t_max   0.994
_shelxl_version_number           2014/6
_shelx_res_checksum              32479