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_7106555
_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_compound_source
;
The complex Fe12a(C16)(MeOH)2 and pyridine were heated to reflux in methanol
for six hours. After cooling and H2O diffunding into the solution, black
crystals of [Fe12a(C16)(Py)2] were obtained within 50 days.
;
_chemical_formula_sum            'C62 H96 Fe N4 O8'
_chemical_formula_weight         1081.293
_chemical_name_common            '[Fe12a(C16)(Py)2](250)'
_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]250K'
_audit_creation_date             08-Nov-10
_audit_creation_method           'form98_non/compatible with shelxl97-2'
_audit_update_record             09-Nov-10
_cell_angle_alpha                90.3395(11)
_cell_angle_beta                 97.4097(11)
_cell_angle_gamma                97.2664(12)
_cell_formula_units_Z            2
_cell_length_a                   9.9758(2)
_cell_length_b                   10.0579(2)
_cell_length_c                   31.5743(7)
_cell_measurement_reflns_used    13913
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.134
_cell_volume                     3115.54(11)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      250(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD; rotation images'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0845202
_diffrn_orient_matrix_UB_12      0.0235076
_diffrn_orient_matrix_UB_13      -0.0173591
_diffrn_orient_matrix_UB_21      0.0498219
_diffrn_orient_matrix_UB_22      0.0886543
_diffrn_orient_matrix_UB_23      -0.0064654
_diffrn_orient_matrix_UB_31      0.0276354
_diffrn_orient_matrix_UB_32      -0.0404828
_diffrn_orient_matrix_UB_33      -0.0260273
_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  0.0893
_diffrn_reflns_av_sigmaI/netI    0.1638
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            24716
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.21
_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    0.295
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.15264
_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         0.838
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         14173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.2120
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0852P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.2016
_reflns_number_gt                5818
_reflns_number_total             14173
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12162f.txt
_cod_data_source_block           on283
_cod_database_code               7106555