X-ray Absorption Spectroscopic Studies on Light-Induced Excited Spin State Trapping of an Fe(II) Complex
Jey-Jau Lee; Hwo-shuenn Sheu; Chi-Rung Lee; Jin-Ming Chen; Jyh-Fu Lee; Chih-Chieh Wang; Chun-Hsun Huang; Yu Wang; Journal of the American Chemical Society 122 (2000) 5742–5747; doi:10.1021/ja9943290

data_4116052
_publ_contact_author_email       yuwang@xtal.ch.ntu.edu.tw
_publ_contact_author_fax         886-2-23636359
_publ_contact_author_phone       886-2-23630231-2325
_publ_section_title
;
 X-ray Absorption Spectroscopic Studies on Light-Induced Excited Spin
 State Trapping of an Fe(II) Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5742
_journal_page_last               5747
_journal_paper_doi               10.1021/ja9943290
_journal_volume                  122
_journal_year                    2000
_chemical_formula_moiety         'Fe S2 N6 C26 H16 '
_chemical_formula_sum            'C26 H16 Fe N6 S2'
_chemical_formula_weight         532.41
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.510(2)
_cell_length_b                   9.959(3)
_cell_length_c                   16.949(5)
_cell_measurement_temperature    20
_cell_volume                     2111.6(10)
_computing_cell_refinement       'Nonius B.V. CAD4 MACH3 release 5.1'
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_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_max         33.21
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    0.93
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark violet'
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_exptl_crystal_F_000             1090.
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.035
_refine_diff_density_max         3.18
_refine_diff_density_min         -2.03
_refine_ls_extinction_coef       5620(0)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   3.29
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2006
_refine_ls_R_factor_all          0.069
_refine_ls_R_factor_obs          0.069
_refine_ls_shift/esd_max         0.030
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0000F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.064
_refine_ls_wR_factor_obs         0.064
_reflns_number_observed          2324
_reflns_number_total             3824
_reflns_observed_criterion       'Inet > 4.0\s(Inet)'
_cod_data_source_file            ja9943290.cif
_cod_data_source_block           JA9943290-15-299
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'Mixed' changed to 'mixed'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_matrix_type' value ' full' changed to 'full'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' tag value '.orthorhombic'' was replaced with
'orthorhombic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0000F^2^)' 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)+0.0000F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2111.6(3)
_cod_original_formula_sum        'Fe S2 N6 C26 H16 '
_cod_database_code               4116052