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_7021523
_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 Co N8, C7 H17 N2'
_chemical_formula_sum            'C39 H33 Co N10'
_chemical_formula_weight         700.68
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Tue Nov 13 14:26:21 2012'
;
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.284(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4374(12)
_cell_length_b                   16.7909(14)
_cell_length_c                   16.8616(17)
_cell_measurement_reflns_used    7810
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.4023
_cell_measurement_theta_min      1.7023
_cell_volume                     3380.0(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22160
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.47
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  0.9623
_exptl_absorpt_correction_T_min  0.8342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         8127
_refine_ls_number_restraints     481
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0545P)^2^+1.7539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1270
_reflns_number_gt                5880
_reflns_number_total             8127
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50855b.txt
_cod_data_source_block           CoPc_TMP_150K
_cod_original_cell_volume        3380.0(5)
_cod_database_code               7021523