Re-investigation of the spin crossover phenomenon in the ferrous complex [Fe(HB(pz)3)2]
Salmon, Lionel; Molnár, Gábor; Cobo, Saioa; Oulié, Pascal; Etienne, Michel; Mahfoud, Tarik; Demont, Philippe; Eguchi, Akira; Watanabe, Hiroshi; Tanaka, Koichiro; Bousseksou, Azzedine; New Journal of Chemistry 33 (2009) 1283–; doi:10.1039/b902811k

data_7053806
_publ_section_title
;
 Re-investigation of the spin crossover phenomenon in the ferrous complex
 [Fe(HB(pz)3)2]
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1283
_journal_paper_doi               10.1039/b902811k
_journal_volume                  33
_journal_year                    2009
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C18 H20 B2 Fe N12 '
_chemical_formula_sum            'C18 H20 B2 Fe N12'
_chemical_formula_weight         481.911
_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_primary     vecmap
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.068(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8404(6)
_cell_length_b                   17.621(2)
_cell_length_c                   13.3148(14)
_cell_measurement_reflns_used    13117
_cell_measurement_temperature    420
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      4.05
_cell_volume                     2291.2(4)
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF (Buerskens et al., 1992)'
_diffrn_measured_fraction_theta_full 0.757
_diffrn_measured_fraction_theta_max 0.757
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13117
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         4.05
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            'Violet '
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3411
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1676
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0229P)^2^+0.5126P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                1535
_reflns_number_total             3411
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b902811ksup1.cif
_cod_data_source_block           structure420k
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C18 H20 B2 Fe N12 '
_cod_database_code               7053806