Spin crossover complexes as building units of hydrogen-bonded nanoporous structures
Coronado, Eugenio; Giménez-López, M. Carmen; Giménez-Saiz, Carlos; Romero, Francisco M.; CrystEngComm 11 (2009) 2198–; doi:10.1039/b911137a

data_7201428
_publ_section_title
;
 Spin crossover complexes as building units of hydrogen-bonded
 nanoporous structures
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2198
_journal_paper_doi               10.1039/b911137a
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         '(C22 H18 Fe N10), (C9 H10 O6), 5.5(H2 O)'
_chemical_formula_sum            'C31 H39 Fe N10 O11.5'
_chemical_formula_weight         791.57
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.027(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2910(6)
_cell_length_b                   15.3993(12)
_cell_length_c                   28.362(3)
_cell_measurement_reflns_used    4082
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.0781
_cell_measurement_theta_min      2.4543
_cell_volume                     3620.6(5)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.28 (release 05-12-2008 CrysAlis171 .NET)
(compiled Dec 5 2008,16:01:47)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.28 (release 05-12-2008 CrysAlis171 .NET)
(compiled Dec 5 2008,16:01:47)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.28 (release 05-12-2008 CrysAlis171 .NET)
(compiled Dec 5 2008,16:01:47)
;
_computing_publication_material
;
WinGX publication routines (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type
;
'Goniometer Xcalibur, detector: Sapphire3 (Gemini Mo)'
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_sigmaI/netI    0.1931
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            21853
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.13
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.28 (release 05-12-2008 CrysAlis171 .NET)
(compiled Dec 5 2008,16:01:47)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.3915
_exptl_crystal_size_mid          0.1054
_exptl_crystal_size_min          0.0788
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.729
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         11338
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      0.729
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0238P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                4896
_reflns_number_total             11338
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b911137a.txt
_cod_data_source_block           compound1
_cod_original_formula_sum        'C31 H39 Fe N10 O11.50'
_cod_database_code               7201428