Cooperative spin transition in a lipid layer like system
Stephan Schlamp; Birgit Weber; Anil D. Naik; Yann Garcia; Chem.Commun. 47 (2011) 7152–; doi:10.1039/c1cc12162f

data_7106556
_publ_section_title
;
 Cooperative spin transition in a lipid layer like system
;
_journal_name_full               Chem.Commun.
_journal_page_first              7152
_journal_paper_doi               10.1039/c1cc12162f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C62 H96 Fe N4 O8'
_chemical_formula_weight         1081.293
_chemical_name_common            '[Fe12a(C16)(Py)2](125)'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_author_name               'Albrecht, S.'
_audit_block_code                '[Fe12a(C16)(Py)2]125K'
_audit_creation_date             09-Nov-10
_audit_creation_method           'form98_non/compatible with shelxl97-2'
_audit_update_record             09-Nov-10
_cell_angle_alpha                90.0897(19)
_cell_angle_beta                 93.550(2)
_cell_angle_gamma                101.8404(15)
_cell_formula_units_Z            2
_cell_length_a                   9.0910(3)
_cell_length_b                   9.9180(3)
_cell_length_c                   34.3520(11)
_cell_measurement_reflns_used    6670
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.134
_cell_volume                     3025.29(17)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    ORTEP-III
_computing_structure_refinement
'SHELXL-97 (G. M. Sheldrick. University of G\"ottingen, 97-2 version)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      125(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD; rotation images; fine slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0730690
_diffrn_orient_matrix_UB_12      0.0589267
_diffrn_orient_matrix_UB_13      -0.0082704
_diffrn_orient_matrix_UB_21      -0.0561682
_diffrn_orient_matrix_UB_22      -0.0267779
_diffrn_orient_matrix_UB_23      0.0238611
_diffrn_orient_matrix_UB_31      0.0647218
_diffrn_orient_matrix_UB_32      0.0801606
_diffrn_orient_matrix_UB_33      0.0145982
_diffrn_radiation_collimation    0.20
_diffrn_radiation_monochromator  'MONTEL, graded multilayered X-ray optics'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0778
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            40712
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.15
_diffrn_source_current           55.00
_diffrn_source_power             3.025
_diffrn_source_type              'FR 591 generator'
_diffrn_source_voltage           55.00
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.18703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         13662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0594
_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^)+(0.0504P)^2^+3.0895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1485
_reflns_number_gt                8937
_reflns_number_total             13662
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12162f.txt
_cod_data_source_block           on284
_cod_original_cell_volume        3025.29(16)
_cod_database_code               7106556