X-ray structure study of the light-induced metastable states of the spin-crossover compound [Fe(mtz)6](BF4)2
Kusz, Joachim; Spiering, Hartmut; Gütlich, Philipp; Journal of Applied Crystallography 34 (2001) 229–; doi:10.1107/S0021889801000462

data_2300443
_publ_section_title
;
 X-ray structure study of the light-induced metastable states of the
 spin-crossover compound [Fe(mtz)6](BF4)2
;
_journal_issue                   3
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              229
_journal_paper_doi               10.1107/S0021889801000462
_journal_volume                  34
_journal_year                    2001
_chemical_formula_sum            'C12 H24 B2 F8 Fe N24'
_chemical_formula_weight         734.02
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 114.458(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.566(2)
_cell_length_b                   10.0964(8)
_cell_length_c                   18.696(2)
_cell_measurement_temperature    10(1)
_cell_volume                     3018.3(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      10(1)
_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  0.0890
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44836
_diffrn_reflns_theta_max         28.13
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    0.601
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.0017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.077
_refine_ls_goodness_of_fit_obs   1.221
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         6430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_restrained_S_obs      1.221
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_obs          0.0557
_refine_ls_shift/esd_max         0.581
_refine_ls_shift/esd_mean        0.037
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0612P)^2^+7.9846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1473
_refine_ls_wR_factor_obs         0.1388
_reflns_number_observed          4581
_reflns_number_total             6430
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            zm0081sup1.cif
_cod_data_source_block           hs100
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0612P)^2^+7.9846P] 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^)+(0.0612P)^2^+7.9846P] 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        3018.3(5)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               2300443