Dynamic structural conversion in a spin-crossover cobalt(ii) compound with long alkyl chains.
Hayami, Shinya; Murata, Kazuhisa; Urakami, Daisuke; Kojima, Yoshihiro; Akita, Motoko; Inoue, Katsuya; Chemical communications (Cambridge, England)  (2008) 6510–6512; doi:10.1039/b814415j

data_7103605
_publ_section_title
;
 Dynamic structural conversion in a spin-crossover cobalt(ii) compound
 with long alkyl chains.
;
_journal_issue                   48
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6510
_journal_page_last               6512
_journal_paper_doi               10.1039/b814415j
_journal_year                    2008
_chemical_formula_sum            'C59 H82 B2 Co F8 N6 O3'
_chemical_formula_weight         1155.86
_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                69.400(16)
_cell_angle_beta                 77.362(16)
_cell_angle_gamma                79.535(16)
_cell_formula_units_Z            2
_cell_length_a                   9.099(9)
_cell_length_b                   17.065(17)
_cell_length_c                   20.96(2)
_cell_measurement_reflns_used    993
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      46.696
_cell_measurement_theta_min      4.618
_cell_volume                     2954(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      190(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.829
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.1297
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14538
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.15
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    0.364
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.489295
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrich, G. M. (1996))'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1222
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.945
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         11974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.1542
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1044P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1680
_refine_ls_wR_factor_ref         0.2010
_reflns_number_gt                5642
_reflns_number_total             11974
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b814415j.txt
_cod_data_source_block           kazu33
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7103605