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_8101920
_publ_section_title
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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
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_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         '[{Dy(C32H16N8)20}(C16H36N)](CH3OH)(H2O)'
_chemical_formula_sum            'C81 H74 Dy N17 O2'
_chemical_formula_weight         1480.07
_chemical_name_systematic
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tetrabutylammonium bis(phthalocyaninato)dyprosium(III) methanol solvate 
tetrahydrate
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_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                   25.2158(18)
_cell_length_b                   25.0394(15)
_cell_length_c                   11.4858(7)
_cell_measurement_reflns_used    13292
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      24.90
_cell_measurement_theta_min      0.14
_cell_volume                     7252.0(8)
_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
_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  0.1308
_diffrn_reflns_av_sigmaI/netI    0.2431
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            45876
_diffrn_reflns_theta_full        29.28
_diffrn_reflns_theta_max         29.28
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_T_max  0.793
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS (PLATON03, Spek, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3044
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.637
_refine_diff_density_min         -1.469
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.024(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.734
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         16326
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      0.737
_refine_ls_R_factor_all          0.1489
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0143P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                6870
_reflns_number_total             16326
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1715.cff
_cod_data_source_block           cl274
_cod_depositor_comments
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 Marking atom 'C68B' as belonging to disorder assembly A, group 2.

 Antanas Vaitkus,
 2018-09-25

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 
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_cod_database_code               8101920