The self-assembly between C2-symmetric (methanol)6 or S6-symmetric (ethanol)6 cyclohexamers and paddle-wheel dinuclear copper units leads to unique 1D polymer chains
J. Reedijk; Laurent Benisvy; Patrick Gamez; Ilpo Mutikainen; Manuel Quesada; Urho Turpeinen; Chemical Communications  (2006) –; doi:10.1039/b608220c

data_7101382
_publ_section_title
;
The self-assembly between C2-symmetric (methanol)6 or
S6-symmetric (ethanol)6 cyclohexamers and paddle-wheel dinuclear copper
units leads to unique 1D polymer chains
;
_journal_issue                   35
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b608220c
_journal_year                    2006
_chemical_formula_sum            'C66 H108 Cu2 O18'
_chemical_formula_weight         1316.60
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.57(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.295(3)
_cell_length_b                   12.971(3)
_cell_length_c                   22.984(5)
_cell_measurement_reflns_used    173
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.45
_cell_measurement_theta_min      3.24
_cell_volume                     3563.1(13)
_computing_cell_refinement       'DirAx (Duisenberg 1992)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'COLLECT/EVAL (Nonius, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXTL (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0972
_diffrn_reflns_av_sigmaI/netI    0.0676
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            91220
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.9741
_exptl_absorpt_correction_T_min  0.9490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.586
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         8179
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1381
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0975P)^2^+7.4215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1840
_refine_ls_wR_factor_ref         0.2199
_reflns_number_gt                4778
_reflns_number_total             8179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b608220c.txt
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7101382