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_7238752
_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 H18 Br2 Cu2 N8 '
_chemical_formula_sum            'C26 H18 Br2 Cu2 N8'
_chemical_formula_weight         729.38
_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                100.78(4)
_cell_angle_beta                 96.00(3)
_cell_angle_gamma                94.43(4)
_cell_formula_units_Z            2
_cell_length_a                   9.105(14)
_cell_length_b                   12.40(2)
_cell_length_c                   12.57(2)
_cell_measurement_reflns_used    2262
_cell_measurement_temperature    200.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1380(4)
_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      343
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.183
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13228
_diffrn_reflns_theta_full        27.64
_diffrn_reflns_theta_max         27.64
_exptl_absorpt_coefficient_mu    4.478
_exptl_absorpt_correction_T_max  0.639
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             716.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         4.84
_refine_diff_density_min         -2.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.476
_refine_ls_number_parameters     174
_refine_ls_number_reflns         6263
_refine_ls_R_factor_gt           0.3495
_refine_ls_shift/su_max          2.7380
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.6973
_reflns_number_gt                1655
_reflns_number_total             6263
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2ra21865h.txt
_cod_data_source_block           '_synCu2(bpypz)2Br2'
_cod_original_cell_volume        1379(4)
_cod_original_formula_sum        'C26 H18 Br2 Cu2 N8 '
_cod_database_code               7238752