Reversible Solid State Structural Conversion between Three-dimensional Network and One-dimensional Chain of Cu(II) Triazole Coordination Polymers in Acidic/Basic- Suspensions or Vapors
Tetsuya Yamada; Goro Maruta; Sadamu Takeda; Chem.Commun. 47 (2011) 653–; doi:10.1039/c0cc04293e

data_7105832
_publ_section_title
;
 Reversible Solid State Structural Conversion between Three-dimensional
 Network and One-dimensional Chain of Cu(II) Triazole Coordination
 Polymers in Acidic/Basic- Suspensions or Vapors
;
_journal_name_full               Chem.Commun.
_journal_page_first              653
_journal_paper_doi               10.1039/c0cc04293e
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C6 H19 Br2 Cu3 N9 O7 '
_chemical_formula_sum            'C6 H19 Br2 Cu3 N9 O7'
_chemical_formula_weight         679.72
_space_group_IT_number           228
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      228
_symmetry_space_group_name_Hall  '-F 4ud 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 c :2'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            32
_cell_length_a                   24.719(8)
_cell_length_b                   24.719(8)
_cell_length_c                   24.719(8)
_cell_measurement_reflns_used    1028
_cell_measurement_temperature    26
_cell_measurement_theta_max      55.0
_cell_measurement_theta_min      4.5
_cell_volume                     15104(8)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.034
_diffrn_measured_fraction_theta_max 1.034
_diffrn_measurement_device_type  IPDSC
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  Si-111
_diffrn_radiation_type           Sr
_diffrn_radiation_wavelength     0.6884
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       6
_diffrn_reflns_number            21348
_diffrn_reflns_theta_full        55.0
_diffrn_reflns_theta_max         55.0
_exptl_absorpt_coefficient_mu    7.60
_exptl_absorpt_correction_T_max  0.464
_exptl_absorpt_correction_T_min  0.050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
_exptl_absorpt_correction_T_min 0.464
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.3899
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9988.95
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         36.53
_refine_diff_density_min         -34.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_parameters     52
_refine_ls_number_reflns         15286
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0841
_refine_ls_shift/su_max          0.035785
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
25.0 -3.23 20.4
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1415
_reflns_number_gt                15228
_reflns_number_total             19123
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            C0CC04293E.TXT
_cod_data_source_block           2
_cod_original_sg_symbol_Hall     -F4cvw2vw
_cod_original_sg_symbol_H-M      Fd-3c
_cod_original_formula_sum        'C6 H19 Br2 Cu3 N9 O7 '
_cod_database_code               7105832