Water-induced reversible structural phase transformation with chromotropism in metal supramolecular frameworks containing aminopyrazine and sulfate anions.
Boonmak, Jaursup; Nakano, Motohiro; Chaichit, Narongsak; Pakawatchai, Chaveng; Youngme, Sujittra; Dalton transactions (Cambridge, England : 2003) 39 (2010) 8161–8167; doi:10.1039/c002556a

data_7025659
_publ_section_title
;
 Water-induced reversible structural phase transformation with
 chromotropism in metal supramolecular frameworks containing aminopyrazine
 and sulfate anions.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8161
_journal_page_last               8167
_journal_paper_doi               10.1039/c002556a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C8 H34 Fe2 N6 O20 S2'
_chemical_formula_weight         710.23
_chemical_name_common
;di(2-aminopyrazine)-tetraaqua iron(ii) hexaaqua iron(ii)
disulfate dihydrate
;
_chemical_name_systematic
;
di(2-aminopyrazine)-tetraaqua iron(II) hexaaqua iron(II) disulfate
dihydrate
;
_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                75.6230(10)
_cell_angle_beta                 78.3380(10)
_cell_angle_gamma                78.7860(10)
_cell_formula_units_Z            1
_cell_length_a                   6.5726(4)
_cell_length_b                   8.3984(5)
_cell_length_c                   13.2221(8)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.67
_cell_measurement_theta_min      1.61
_cell_volume                     684.35(7)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type
;
Siemens SMART CCD area detector diffractometer
;
_diffrn_measurement_method       '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  0.0106
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            999
_diffrn_reflns_theta_full        17.67
_diffrn_reflns_theta_max         17.67
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    1.304
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.577038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         874
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0254
_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^)+(0.0583P)^2^+0.3044P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                804
_reflns_number_total             874
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c002556a.txt
_cod_data_source_block           2_Fe
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7025659