Structural Diversity through Ligand Flexibility: Two Novel Metal-Organic Nets via Ligand-to-Ligand Cross-Linking of "Paddlewheels"
Wenge Qiu; Jason Perman; Lukasz Wojtas; Mohamed Eddaoudi; Michael Zaworotko; Chem.Commun. 46 (2010) 8734–; doi:10.1039/c0cc03270k

data_7105679
_publ_section_title
;
 Structural Diversity through Ligand Flexibility: Two Novel Metal-Organic
 Nets via Ligand-to-Ligand Cross-Linking of "Paddlewheels"
;
_journal_name_full               Chem.Commun.
_journal_page_first              8734
_journal_paper_doi               10.1039/c0cc03270k
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C57 H48 Cu6 O36'
_chemical_formula_weight         1690.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           182
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c 2c'
_symmetry_space_group_name_H-M   'P 63 2 2'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   18.5773(3)
_cell_length_b                   18.5773(3)
_cell_length_c                   22.6933(5)
_cell_measurement_reflns_used    2846
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      44.88
_cell_measurement_theta_min      2.745
_cell_volume                     6782.6(2)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_publication_material  'APEX2 (Bruker, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'BRUKER SMART APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1095
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            49779
_diffrn_reflns_theta_full        67.08
_diffrn_reflns_theta_max         67.08
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    1.443
_exptl_absorpt_correction_T_max  0.9446
_exptl_absorpt_correction_T_min  0.7613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagon
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.41(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         4033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0342P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                3506
_reflns_number_total             4033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC03270K.TXT
_cod_data_source_block           wgc2328_0m
_cod_original_sg_symbol_H-M      P6(3)22
_cod_database_code               7105679