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_7104273
_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 H56 Cl6 Cu5 F12 N24 O P2 '
_chemical_formula_sum            'C75 H56 Cl6 Cu5 F12 N24 O P2'
_chemical_formula_weight         2129.80
_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                89.268(14)
_cell_angle_beta                 75.493(14)
_cell_angle_gamma                65.144(8)
_cell_formula_units_Z            2
_cell_length_a                   15.941(4)
_cell_length_b                   16.059(6)
_cell_length_c                   18.121(5)
_cell_measurement_reflns_used    8359
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     4052(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  0.029
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37947
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.619
_exptl_absorpt_correction_T_max  0.723
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2134.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.59
_refine_diff_density_min         -1.18
_refine_ls_extinction_coef       0.0017(9)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1168
_refine_ls_number_reflns         18267
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0984
_refine_ls_shift/su_max          0.0013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0606P)^2^+10.0195P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2214
_refine_ls_wR_factor_ref         0.2308
_reflns_number_gt                13656
_reflns_number_total             18267
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b817237d.txt
_cod_data_source_block           '_complex4revised'
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-07-11
;
_cod_original_formula_sum        'C75 H56 Cl6 Cu5 F12 N24 O P2 '
_cod_database_code               7104273