Supramolecular lattice-solvent control of iron(ii) spin transition parameters
Šalitroš, Ivan; Pavlik, Ján; Boča, Roman; Fuhr, Olaf; Rajadurai, Chandrasekar; Ruben, Mario; CrystEngComm 12 (2010) 2361–; doi:10.1039/c002082f

data_7212592
_publ_section_title
;
 Supramolecular lattice-solvent control of iron(ii) spin transition
 parameters
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2361
_journal_paper_doi               10.1039/c002082f
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C32 H24 B2 F8 Fe N12'
_chemical_formula_weight         806.10
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.03(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   41.196(8)
_cell_length_b                   9.874(2)
_cell_length_c                   16.528(3)
_cell_measurement_temperature    180(2)
_cell_volume                     6523(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15085
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  0.9573
_exptl_absorpt_correction_T_min  0.8737
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.0062(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         5688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0639
_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^)+(0.1338P)^2^+4.3758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1774
_refine_ls_wR_factor_ref         0.1857
_reflns_number_gt                4666
_reflns_number_total             5688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c002082f.txt
_cod_data_source_block           c:\alle\m-pyfe\pyfe_abs
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7212592