Spin-transition in [FeII(L5)2][ClO4]2 [L5 = 2-[3-(2′-pyridyl)pyrazol-1-ylmethyl](1-methylimidazole)]: a further example of coexistence of features typical for disorder and cooperativity
Mishra, Vibha; Mishra, Haritosh; Mukherjee, Rabindranath; Codjovi, Epiphane; Linarès, Jorge; Létard, Jean-François; Desplanches, Cédric; Baldé, Chérif; Enachescu, Cristian; Varret, François; Dalton Transactions  (2009) 7462–7472; doi:10.1039/b901397k

data_7002177
_publ_section_title
;
 Spin-transition in [FeII(L5)2][ClO4]2 [L5 =
 2-[3-(2&#x2032;-pyridyl)pyrazol-1-ylmethyl](1-methylimidazole)]: a
 further example of coexistence of features typical for disorder and
 cooperativity
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              7462
_journal_page_last               7472
_journal_paper_doi               10.1039/b901397k
_journal_year                    2009
_chemical_formula_moiety         'C28 H29 Cl2 Fe N11 O8'
_chemical_formula_sum            'C28 H29 Cl2 Fe N11 O8'
_chemical_formula_weight         774.37
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.673(5)
_cell_angle_beta                 93.681(5)
_cell_angle_gamma                95.246(5)
_cell_formula_units_Z            2
_cell_length_a                   8.638(5)
_cell_length_b                   9.241(5)
_cell_length_c                   19.902(5)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.21
_cell_volume                     1577.8(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX'
_computing_data_reduction        'Bruker SAINT PLUS'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97(Altomare, et. al. 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10643
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.9650
_exptl_absorpt_correction_T_min  0.9317
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         7530
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0527
_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^)+(0.0844P)^2^+0.9960P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1431
_reflns_number_gt                6226
_reflns_number_total             7530
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901397k.txt
_cod_data_source_block           2decam
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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-1
_cod_database_code               7002177