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_7105678
_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            'C62 H51 Cu6 N O35'
_chemical_formula_weight         1751.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.3624(13)
_cell_length_b                   18.6807(7)
_cell_length_c                   25.8757(9)
_cell_measurement_temperature    100(2)
_cell_volume                     16610.0(11)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0728
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31349
_diffrn_reflns_theta_full        50.43
_diffrn_reflns_theta_max         50.43
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.186
_exptl_absorpt_correction_T_max  0.9216
_exptl_absorpt_correction_T_min  0.8422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
;
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         9036
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1447
_refine_ls_R_factor_gt           0.0881
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2230
_refine_ls_wR_factor_ref         0.2456
_reflns_number_gt                3885
_reflns_number_total             9036
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC03270K.TXT
_cod_data_source_block           wg13502_tw4
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7105678