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_7238754
_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 H22 Br2 Cu2 N8 O2 '
_chemical_formula_sum            'C26 H22 Br2 Cu2 N8 O2'
_chemical_formula_weight         765.41
_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                77.82(6)
_cell_angle_beta                 86.94(6)
_cell_angle_gamma                85.43(8)
_cell_formula_units_Z            2
_cell_length_a                   10.17(5)
_cell_length_b                   11.52(6)
_cell_length_c                   11.77(5)
_cell_measurement_reflns_used    123
_cell_measurement_temperature    200.1
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      12.6
_cell_volume                     1343(11)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      323
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.179
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12759
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    4.612
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             756.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.43
_refine_diff_density_min         -1.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_number_parameters     326
_refine_ls_number_reflns         6073
_refine_ls_R_factor_gt           0.1718
_refine_ls_shift/su_max          0.0000
_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         0.4726
_reflns_number_gt                2096
_reflns_number_total             6073
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2ra21865h.txt
_cod_data_source_block           '_Cu2(bpypz)2Br2(H2O)2'
_cod_original_cell_volume        1342(11)
_cod_original_formula_sum        'C26 H22 Br2 Cu2 N8 O2 '
_cod_database_code               7238754