Coordination Complexes of Transition Metals (M = Mo, Fe, Rh, and Ru) with Tin(II) Phthalocyanine in Neutral, Monoanionic, and Dianionic States.
Konarev, Dmitri V.; Kuzmin, Alexey V.; Nakano, Yoshiaki; Faraonov, Maxim A.; Khasanov, Salavat S.; Otsuka, Akihiro; Yamochi, Hideki; Saito, Gunzi; Lyubovskaya, Rimma N.; Inorganic chemistry 55 (2016) 1390–1402; doi:10.1021/acs.inorgchem.5b01906

data_4346663
_publ_section_title
;
 Coordination Complexes of Transition Metals (M = Mo, Fe, Rh, and Ru) with
 Tin(II) Phthalocyanine in Neutral, Monoanionic, and Dianionic States.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1390
_journal_page_last               1402
_journal_paper_doi               10.1021/acs.inorgchem.5b01906
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety
'C32 H16 N8 Sn, C12 H15 Br O2 Mo, 0.5(C6 H4 Cl2)'
_chemical_formula_sum            'C47 H33 Br Cl Mo N8 O2 Sn'
_chemical_formula_weight         1071.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                91.901(1)
_cell_angle_beta                 92.247(1)
_cell_angle_gamma                112.733(1)
_cell_formula_units_Z            2
_cell_length_a                   12.5315(2)
_cell_length_b                   13.2913(2)
_cell_length_c                   13.5195(2)
_cell_measurement_reflns_used    8800
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     2072.43(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0145
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20043
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.110
_diffrn_reflns_theta_min         1.509
_exptl_absorpt_coefficient_mu    1.985
_exptl_absorpt_correction_T_max  0.8457
_exptl_absorpt_correction_T_min  0.6286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2012/1 - Bruker AXS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_description       prism
_exptl_crystal_F_000             1062
_exptl_crystal_size_max          0.534
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.125
_refine_diff_density_max         1.931
_refine_diff_density_min         -1.909
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         9997
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+5.3952P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1006
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9055
_reflns_number_total             9997
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01906_si_002.cif
_cod_data_source_block           SnPc_PMCpMoBrCO2
_cod_original_cell_volume        2072.42(6)
_cod_database_code               4346663
_shelx_estimated_absorpt_t_min   0.417
_shelx_estimated_absorpt_t_max   0.789
_shelxl_version_number           2013-2
_shelx_res_checksum              61837
_shelx_hkl_checksum              3472