The β Form of the Macrocyclic Complex [Eu(NCS)~3~(C~22~H~26~N~6~)]
Benetollo, F.; Bombieri, G.; Vallarino, L. M.; Acta Crystallographica Section C 52 (1996) 1190–1193; doi:10.1107/S0108270195015484

data_2004912
_publ_section_title
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 The \b Form of the Macrocyclic Complex [Eu(NCS)~3~(C~22~H~26~N~6~)]
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1190
_journal_page_last               1193
_journal_paper_doi               10.1107/S0108270195015484
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Eu (N C S)3 (C22 H26 N6)]'
_chemical_formula_sum            'C25 H26 Eu N9 S3'
_chemical_formula_weight         700.68
_chemical_name_systematic
;
(3,8,12,17-Me~4~-(9,10,11)(18,1,2)pyo~2~-[18]-3,7,12,16-tetraene-
1,4,7,10,13,16-N~6~)tris(isothiocyanato-N)europium
tris(isocyanato-N)(2,7,13,18-tertamethyl-3,6,14,17,23,24-hexaazatricyclo
[17.3.1.1^8,12^]tetracosa-1(23),8(24),9,11,19,21-hexaene-N^3^,N^6^,N^14^,
N^17^,N^23^,N^24^)europium
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                100.75(4)
_cell_angle_beta                 101.52(4)
_cell_angle_gamma                99.03(4)
_cell_formula_units_Z            2
_cell_length_a                   8.131(3)
_cell_length_b                   10.052(4)
_cell_length_c                   18.473(4)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      12.2
_cell_measurement_theta_min      9
_cell_volume                     1423.6(9)
_computing_cell_refinement       'Philips PW1100 FEBO system'
_computing_data_collection       'Philips PW1100 FEBO system (Belletti, 1993)'
_computing_data_reduction        'Digital DEC 3000'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Philips PW1100 four-circle'
_diffrn_measurement_method
'profile fitted \q/2\q scans (Lehmann & Larsen, 1974)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0113
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4656
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.455
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type
'empirical via \y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'colorless, transparent'
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.244
_refine_diff_density_min         -0.775
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.103
_refine_ls_goodness_of_fit_obs   1.103
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         4423
_refine_ls_number_restraints     none
_refine_ls_restrained_S_all      1.149
_refine_ls_restrained_S_obs      1.103
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_obs          0.0276
_refine_ls_shift/esd_max         -1.701
_refine_ls_shift/esd_mean        0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^) + 3.1817P] where P = (F~o~^2^ + 2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0731
_refine_ls_wR_factor_obs         0.0696
_reflns_number_observed          4423
_reflns_number_total             4506
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            na1202.cif
_cod_data_source_block           na1202
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F~o~^2^) +
3.1817P] where P = (F~o~^2^ + 2F~c~^2^)/3' was changed to 'calc'. New
tag '_refine_ls_weighting_details' was created. The value of the new
tag was set to 'w = 1/[\s^2^(F~o~^2^) + 3.1817P] where P = (F~o~^2^ +
2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2004912