Consequences of Partial Flexibility in 1,3-Benzenedicarboxylate Linkers: Kagomé Lattice and NbO Supramolecular Isomers from Complexation of a Bulky 1,3-Benzenedicarboxylate to Cu(II) Paddlewheel Moieties
Zhang, Zhenjie; Wojtas, Lukasz; Zaworotko, Michael J.; Crystal Growth & Design 11 (2011) 1441–; doi:10.1021/cg200183x

data_4500719
_publ_section_title
;
 Consequences of Partial Flexibility in 1,3-Benzenedicarboxylate Linkers:
 Kagom\'e Lattice and NbO Supramolecular Isomers from Complexation of a
 Bulky 1,3-Benzenedicarboxylate to Cu(II) Paddlewheel Moieties
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1441
_journal_paper_doi               10.1021/cg200183x
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C16 H7 Cu N O7'
_chemical_formula_weight         388.77
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 124.96(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   23.941(5)
_cell_length_b                   18.794(4)
_cell_length_c                   19.897(4)
_cell_measurement_temperature    100(2)
_cell_volume                     7337(4)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'BRUKER SMART APEXII CCD'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.40663
_diffrn_reflns_av_R_equivalents  0.1778
_diffrn_reflns_av_sigmaI/netI    0.1572
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18335
_diffrn_reflns_theta_full        11.75
_diffrn_reflns_theta_max         11.75
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  0.9823
_exptl_absorpt_correction_T_min  0.9650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2340
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         3996
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.0767
_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^)+(0.0700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.1849
_reflns_number_gt                2129
_reflns_number_total             3996
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200183x_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        7337(3)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               4500719