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_7238755
_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           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.034(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   6.382(2)
_cell_length_b                   10.275(4)
_cell_length_c                   18.954(7)
_cell_measurement_reflns_used    3296
_cell_measurement_temperature    200.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1241.2(8)
_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    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.031
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11428
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    4.977
_exptl_absorpt_correction_T_max  0.608
_exptl_absorpt_correction_T_min  0.556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             716.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2813
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0356P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0609
_reflns_number_gt                2427
_reflns_number_total             2813
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2ra21865h.txt
_cod_data_source_block           '_antiCu2(bpypz)2Br2'
_cod_original_formula_sum        'C26 H18 Br2 Cu2 N8 '
_cod_database_code               7238755