Tris(2-pyridylmethyl)triazacyclododecane complexes of Fe^II^ and Cu^II^
Alcock, Nathaniel W.; Zhang, Delong; Busch, Daryle H.; Acta Crystallographica Section C 55 (1999) 886–889; doi:10.1107/S0108270198018381

data_2008541
_publ_section_title
;
 Tris(2-pyridylmethyl)triazacyclododecane complexes of Fe^II^ and
 Cu^II^
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              886
_journal_page_last               889
_journal_paper_doi               10.1107/S0108270198018381
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Fe (C27 H36 N6)] [Fe Cl4]'
_chemical_formula_sum            'C27 H36 Cl4 Fe2 N6'
_chemical_formula_weight         698.12
_chemical_name_systematic        ?
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.793(2)
_cell_length_b                   18.793(2)
_cell_length_c                   18.793(2)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     6637.3(12)
_computing_cell_refinement       R3M
_computing_data_collection       'R3M (Siemens, 1986)'
_computing_data_reduction        R3M
_computing_molecular_graphics    'XP (Siemens, 1995)'
_computing_publication_material  'XCIF (Siemens, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1990a)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'Siemens R3m'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Normal focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.127
_diffrn_reflns_av_sigmaI/netI    0.0973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2262
_diffrn_reflns_theta_max         22.54
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        22
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.223
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(SHELXTL-Plus; Sheldrick, 1990a)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.377
_refine_ls_extinction_coef       0.0012(4)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_all   1.094
_refine_ls_goodness_of_fit_obs   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1461
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.092
_refine_ls_restrained_S_obs      1.161
_refine_ls_R_factor_all          0.088
_refine_ls_R_factor_obs          .063
_refine_ls_shift/esd_max         <0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0720P)^2^+17.7800P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.173
_refine_ls_wR_factor_obs         .157
_reflns_number_observed          1098
_reflns_number_total             1461
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            cf1275.cif
_cod_data_source_block           delcub
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_bond_publ_flag'
value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_bond_publ_flag'
value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (2
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0720P)^2^+17.7800P] where P = (Fo^2^+2Fc^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^(Fo^2^)+(0.0720P)^2^+17.7800P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6637.3(13)
_cod_database_code               2008541
_cod_database_fobs_code          2008541