Dynamic structural changes of pentacopper(II) chains supported by N6-donor ligands.
Takemura, Yukie; Nakajima, Takayuki; Tanase, Tomoaki; Usuki, Miho; Takenaka, Hiroe; Goto, Eri; Mikuriya, Masahiro; Chemical communications (Cambridge, England) 34 (2009) 1664–1666; doi:10.1039/b817237d

data_7104271
_publ_section_title
;
 Dynamic structural changes of pentacopper(II) chains supported by
 N6-donor ligands.
;
_journal_issue                   13
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1664
_journal_page_last               1666
_journal_paper_doi               10.1039/b817237d
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C75.50 H55 Br2 Cl7 Cu5 N24 '
_chemical_formula_sum            'C75.5 H55 Br2 Cl7 Cu5 N24'
_chemical_formula_weight         2024.13
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.1900(9)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   17.5992(11)
_cell_length_b                   22.1328(10)
_cell_length_c                   20.3197(13)
_cell_measurement_reflns_used    11017
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     7813.3(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    ORTEP-II
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.070
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            74853
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    2.663
_exptl_absorpt_correction_T_max  0.766
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            brwon
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             4040.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.81
_refine_diff_density_min         -1.60
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1038
_refine_ls_number_reflns         17060
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0978
_refine_ls_shift/su_max          0.0045
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1578P)^2^+12.4346P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2404
_refine_ls_wR_factor_ref         0.2498
_reflns_number_gt                9421
_reflns_number_total             17060
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b817237d.txt
_cod_data_source_block           '_complex2revised'
_cod_original_formula_sum        'C75.50 H55 Br2 Cl7 Cu5 N24 '
_cod_database_code               7104271