Reversible solid-state hydration and dehydration process involving anion transfer in a self-assembled Cu2 system
Washizaki, T.; Ishikawa, R.; Yoneda, K.; Kitagawa, S.; Kaizaki, S.; Fuyuhiro, A.; Kawata, S.; RSC Advances 2 (2012) 12169–; doi:10.1039/c2ra21865h

data_7238753
_publ_section_title
;
 Reversible solid-state hydration and dehydration process involving anion
 transfer in a self-assembled Cu2 system
;
_journal_issue                   32
_journal_name_full               'RSC Advances'
_journal_page_first              12169
_journal_paper_doi               10.1039/c2ra21865h
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         'C26 H24 Br2 Cu2 N8 O3 '
_chemical_formula_sum            'C26 H24 Br2 Cu2 N8 O3'
_chemical_formula_weight         783.43
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.791(10)
_cell_angle_beta                 89.286(9)
_cell_angle_gamma                97.093(10)
_cell_formula_units_Z            2
_cell_length_a                   9.900(4)
_cell_length_b                   11.605(4)
_cell_length_c                   12.558(5)
_cell_measurement_reflns_used    3608
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     1384.0(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13606
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    4.478
_exptl_absorpt_correction_T_max  0.639
_exptl_absorpt_correction_T_min  0.355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.91
_refine_diff_density_min         -0.71
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     393
_refine_ls_number_reflns         6225
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0423P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0941
_reflns_number_gt                4847
_reflns_number_total             6225
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2ra21865h.txt
_cod_data_source_block           '_Cu2(bpypz)2Br2(H2O)3'
_cod_original_cell_volume        1384.0(10)
_cod_original_formula_sum        'C26 H24 Br2 Cu2 N8 O3 '
_cod_database_code               7238753