On the precision and accuracy of structural analysis of light-induced metastable states
Legrand, Vincent; Pillet, Sébastien; Weber, Hans-Peter; Souhassou, Mohamed; Létard, Jean-François; Guionneau, Philippe; Lecomte, Claude; Journal of Applied Crystallography 40 (2007) 1076–1088; doi:10.1107/S0021889807040149

data_2300186
_publ_section_title
;
 On the precision and accuracy of structural analysis of light-induced
 metastable states
;
_journal_coeditor_code           DB5028
_journal_issue                   6
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1076
_journal_page_last               1088
_journal_paper_doi               10.1107/S0021889807040149
_journal_volume                  40
_journal_year                    2007
_chemical_formula_moiety         'C26 H16 Fe N6 S2'
_chemical_formula_sum            'C26 H16 Fe N6 S2'
_chemical_formula_weight         532.42
_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'
_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                   13.1928(4)
_cell_length_b                   9.9503(3)
_cell_length_c                   17.1498(8)
_cell_measurement_reflns_used    18028
_cell_measurement_temperature    32(2)
_cell_measurement_theta_max      34.83
_cell_measurement_theta_min      3.50
_cell_volume                     2251.29(14)
_computing_cell_refinement       'CRYSALIS Oxford Diffraction (2004)'
_computing_data_collection       'CRYSALIS Oxford Diffraction (2004)'
_computing_data_reduction        'CRYSALIS Oxford Diffraction (2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      32(2)
_diffrn_measured_fraction_theta_full 0.826
_diffrn_measured_fraction_theta_max 0.826
_diffrn_measurement_device_type  'Oxford Xcalibur CCD'
_diffrn_measurement_method       'omega scans'
_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  0.055
_diffrn_reflns_av_sigmaI/netI    0.0746
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18028
_diffrn_reflns_theta_full        34.83
_diffrn_reflns_theta_max         34.83
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
Absorption correction were performed using CRYSALIS Oxford Diffraction (2004)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.139
_refine_diff_density_min         -0.411
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0644P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                2423
_reflns_number_total             4045
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            db5028.cif
_cod_data_source_block           hs_32k
_cod_original_sg_symbol_H-M      'P bcn'
_cod_database_code               2300186
_cod_database_fobs_code          2300186