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_7101383
_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            'C72 H116 Cu2 O18'
_chemical_formula_weight         1396.73
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.37(3)
_cell_angle_beta                 96.47(3)
_cell_angle_gamma                92.58(3)
_cell_formula_units_Z            1
_cell_length_a                   11.809(4)
_cell_length_b                   13.022(3)
_cell_length_c                   13.094(3)
_cell_measurement_reflns_used    239
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.21
_cell_measurement_theta_min      4.46
_cell_volume                     1994.6(9)
_computing_cell_refinement       'COLLECT (Nonius, 2002)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'COLLECT (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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0862
_diffrn_reflns_av_sigmaI/netI    0.1325
_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       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30961
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.9882
_exptl_absorpt_correction_T_min  0.8327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             750
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         9135
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.218
_refine_ls_R_factor_all          0.1719
_refine_ls_R_factor_gt           0.0890
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1023P)^2^+1.3222P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2138
_refine_ls_wR_factor_ref         0.2479
_reflns_number_gt                4750
_reflns_number_total             9135
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b608220c.txt
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7101383