Metal-Controlled Assembly of Coordination Polymers with the Flexible Ligand 1,1‘-Biphenyl-2,2‘-dicarboxylate Acid
Xu, Xinxin; Lu, Ying; Wang, Enbo; Ma, Ying; Bai, Xiuli; Crystal Growth & Design 6 (2006) 2029–; doi:10.1021/cg050671e

data_4508647
_publ_section_title
;
 Metal-Controlled Assembly of Coordination Polymers with the Flexible
 Ligand 1,1&#x2018;-Biphenyl-2,2&#x2018;-dicarboxylate Acid
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2029
_journal_paper_doi               10.1021/cg050671e
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C42 H28 Nd2 O14'
_chemical_formula_weight         1045.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 103.97(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.969(4)
_cell_length_b                   21.511(4)
_cell_length_c                   8.3076(17)
_cell_measurement_reflns_used    17410
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.01
_cell_volume                     3636.4(13)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            17410
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.01
_diffrn_standards_number         17410
_exptl_absorpt_coefficient_mu    2.899
_exptl_absorpt_correction_T_max  0.563
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8 March, 1995'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.336
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.198
_refine_diff_density_max         0.724
_refine_diff_density_min         -1.932
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         4156
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0280
_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^)+(0.0800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                3770
_reflns_number_total             4156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050671esup3.cif
_cod_data_source_block           complex3
_cod_original_cell_volume        3636.5(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4508647