Cooperative Spin Crossover and Order-Disorder Phenomena in a Mononuclear Compound [Fe(DAPP)(abpt)](ClO4)2 [DAPP = [Bis(3-aminopropyl)(2-pyridylmethyl)amine], abpt = 4-Amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole]
Galina S. Matouzenko; Azzedine Bousseksou; Serguei A. Borshch; Monique Perrin; Samir Zein; Lionel Salmon; Gabor Molnar; Sylvain Lecocq; Inorganic Chemistry 43 (2004) 227–236; doi:10.1021/ic034450e

data_4310284
_publ_contact_author_address
;
E.N.S.
;
_publ_contact_author_name        'Mme MATOUZENKO'
_publ_section_title
;
 Cooperative Spin Crossover and Order-Disorder Phenomena in a Mononuclear
 Compound [Fe(DAPP)(abpt)](ClO4)2 [DAPP =
 [Bis(3-aminopropyl)(2-pyridylmethyl)amine], abpt =
 4-Amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              227
_journal_page_last               236
_journal_paper_doi               10.1021/ic034450e
_journal_volume                  43
_journal_year                    2004
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C24 H32 Cl2 Fe N10 O8 '
_chemical_formula_sum            'C24 H32 Cl2 Fe N10 O8'
_chemical_formula_weight         715.335
_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           maXus
_cell_angle_alpha                90.00
_cell_angle_beta                 101.070(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5113(5)
_cell_length_b                   27.216(2)
_cell_length_c                   11.4755(6)
_cell_measurement_reflns_used    76269
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     2915.3(3)
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    PLATON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'NONIUS Kappa CCD'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25221
_diffrn_reflns_theta_full        27.74
_diffrn_reflns_theta_max         27.74
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.875
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.048
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_gt           0.0714
_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^)+(0.0648P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1705
_reflns_number_gt                3740
_reflns_number_total             6463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034450esi20031024_010401.cif
_cod_data_source_block           global
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C24 H32 Cl2 Fe N10 O8 '
_cod_database_code               4310284