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_7212593
_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            'C34 H30 B3 F12 Fe N13 O'
_chemical_formula_weight         952.99
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 111.742(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.177(3)
_cell_length_b                   17.0990(19)
_cell_length_c                   16.797(3)
_cell_measurement_reflns_used    5632
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      1.29
_cell_volume                     4048.9(12)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector                 'image plate ( 34 cm diameter )'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      ' 180 frames, detector distance = 130 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm, multiple pinhole'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27402
_diffrn_reflns_theta_full        25.63
_diffrn_reflns_theta_max         25.63
_diffrn_reflns_theta_min         1.44
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.477
_exptl_absorpt_correction_T_max  0.9181
_exptl_absorpt_correction_T_min  0.7436
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.425
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.0024(10)
_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   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         7596
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0739
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1233P)^2^+6.2026P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2034
_refine_ls_wR_factor_ref         0.2111
_reflns_number_gt                6538
_reflns_number_total             7596
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c002082f.txt
_cod_data_source_block           c:\alle\iso34\abscorr\iso34a
_cod_original_cell_volume        4048.9(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7212593