Crystal structures of tetrabutylammonium bis(phthalocyaninato)terbium(III) methanol solvate hydrate (1:1:3/2), [N(C~4~H~9~)~4~][Tb(C~8~H~4~N~2~)~2~] · CH~3~OH · 3/2 H~2~O, and tetrabutylammonium bis(phthalocyaninato)dysprosium(III) methanol solvate hydrate (1:1:1), [N(C~4~H~9~)~4~][Dy(C~8~H~4~N~2~)~2~] · CH~3~OH · H~2~O
Loosli, C.; Liu, S.-X.; Neels, A.; Labat, G.; Decurtins, S.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 135–141; doi:

data_8101919
_publ_section_title
;
Crystal structures of tetrabutylammonium bis(phthalocyaninato)terbium(III) 
methanol solvate hydrate (1:1:3/2), [N(C~4~H~9~)~4~][Tb(C~8~H~4~N~2~)~2~] 
&#x00B7; CH~3~OH &#x00B7; 3/2 H~2~O, and tetrabutylammonium 
bis(phthalocyaninato)dysprosium(III) methanol solvate hydrate (1:1:1), 
[N(C~4~H~9~)~4~][Dy(C~8~H~4~N~2~)~2~] &#x00B7; CH~3~OH &#x00B7; H~2~O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              135
_journal_page_last               141
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         '[{Tb(C32H16N8)2}(C16H36N)](CH3OH)(H2O)''
_chemical_formula_sum            'C81 H75 N17 O2.5 Tb'
_chemical_formula_weight         1485.50
_chemical_name_systematic
;tetrabutylammonium bis(phthalocyaninato)terbium(III) methanol solvate hydrate
 (1:1:1:7.5)
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.296(2)
_cell_length_b                   25.021(2)
_cell_length_c                   11.5100(12)
_cell_measurement_reflns_used    79134
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      24.90
_cell_measurement_theta_min      0.14
_cell_volume                     7285.0(11)
_computing_cell_refinement       'CELL (Stoe IPDS Software, 2000)'
_computing_data_collection       'EXPOSE (Stoe IPDS Software, 2000)'
_computing_data_reduction        'INTEGRATE (Stoe IPDS Software, 2000)'
_computing_molecular_graphics    'PLATON03 (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 0.81\%A
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Stoe IPDS I'
_diffrn_measurement_method       'phi oscillation'
_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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            56025
_diffrn_reflns_theta_full        24.95
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS (PLATON03, Spek, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3060
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.746
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.026(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     824
_refine_ls_number_reflns         12573
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0995P)^2^+12.4813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1489
_reflns_number_gt                11320
_reflns_number_total             12573
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1714.cff
_cod_data_source_block           cl270b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C81 H75 N17 O2.50 Tb'
_cod_database_code               8101919