Zwitterionic {Fe(i)Pc(-2)(-)}·(TMP(+)) assemblies comprising anionic iron(i) phthalocyanines and coordinating N,N,N'-trimethylpiperazinium cations.
Konarev, Dmitri V.; Kuzmin, Alexey V.; Khasanov, Salavat S.; Lyubovskaya, Rimma N.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 9870–9876; doi:10.1039/c3dt50855b

data_7021522
_publ_section_title
;
 Zwitterionic {Fe(i)Pc(-2)(-)}&#x00B7;(TMP(+)) assemblies comprising
 anionic iron(i) phthalocyanines and coordinating
 N,N,N'-trimethylpiperazinium cations.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9870
_journal_page_last               9876
_journal_paper_doi               10.1039/c3dt50855b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C32 H16 Fe N8, C7 H17 N2, 0.5(C6 H14)'
_chemical_formula_sum            'C42 H40 Fe N10'
_chemical_formula_weight         740.69
_chemical_name_systematic
;
?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 113.7680(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.6749(4)
_cell_length_b                   17.5133(3)
_cell_length_c                   17.5399(3)
_cell_measurement_reflns_used    8820
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      29.42
_cell_measurement_theta_min      2.33
_cell_volume                     6936.8(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      105(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.927
_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  0.0152
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32287
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.424
_diffrn_reflns_theta_min         1.471
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       prism
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8888
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+9.1804P]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0886
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8053
_reflns_number_total             8888
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt50855b.txt
_cod_data_source_block           FePc_TMP_0,5(Hexane)_105K_slow_cooling
_cod_database_code               7021522