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_7104272
_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         'C76.50 H57 B2 Cl9 Cu5 F8 N24 '
_chemical_formula_sum            'C76.5 H57 B2 Cl9 Cu5 F8 N24'
_chemical_formula_weight         2122.87
_space_group_IT_number           2
_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                72.896(9)
_cell_angle_beta                 85.554(13)
_cell_angle_gamma                72.487(10)
_cell_formula_units_Z            2
_cell_length_a                   14.772(5)
_cell_length_b                   15.981(5)
_cell_length_c                   18.581(7)
_cell_measurement_reflns_used    6113
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      3.0
_cell_volume                     3998(2)
_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  0.028
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33187
_diffrn_reflns_theta_full        26.85
_diffrn_reflns_theta_max         26.85
_exptl_absorpt_coefficient_mu    1.691
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2128.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.84
_refine_diff_density_min         -1.05
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1146
_refine_ls_number_reflns         16548
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0831
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0865P)^2^+20.1862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1950
_refine_ls_wR_factor_ref         0.2029
_reflns_number_gt                8358
_reflns_number_total             16548
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b817237d.txt
_cod_data_source_block           '_complex3revised'
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-07-11
;
_cod_original_formula_sum        'C76.50 H57 B2 Cl9 Cu5 F8 N24 '
_cod_database_code               7104272