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_7103606
_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_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                69.596(7)
_cell_angle_beta                 79.688(6)
_cell_angle_gamma                85.107(7)
_cell_formula_units_Z            2
_cell_length_a                   8.933(4)
_cell_length_b                   17.784(7)
_cell_length_c                   20.520(9)
_cell_measurement_temperature    190(2)
_cell_volume                     3005(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      175(2)
_diffrn_measured_fraction_theta_full 0.863
_diffrn_measured_fraction_theta_max 0.863
_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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0914
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17068
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.358
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1222
_refine_diff_density_max         1.089
_refine_diff_density_min         -1.462
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         12515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0819
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1355P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2159
_refine_ls_wR_factor_ref         0.2434
_reflns_number_gt                7261
_reflns_number_total             12515
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b814415j.txt
_cod_data_source_block           kazu30
_cod_database_code               7103606