Synthesis and structural characterisation of lanthanide coordination polymers featuring 4,4′,6,6′-tetra-carboxy-2,2′-bipyridine and rare network topology
Kelly, Niamh R.; Goetz, Sandrine; Batten, Stuart R.; Kruger, Paul E.; CrystEngComm 10 (2008) 1018–; doi:10.1039/b801985a

data_7201992
_publ_section_title
;
 Synthesis and structural characterisation of lanthanide coordination
 polymers featuring
 4,4&#x2032;,6,6&#x2032;-tetra-carboxy-2,2&#x2032;-bipyridine and rare
 network topology
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1018
_journal_paper_doi               10.1039/b801985a
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C14 H11 La N2 O11, H2 O'
_chemical_formula_sum            'C14 H13 La N2 O12'
_chemical_formula_weight         540.17
_chemical_name_common            7
_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                79.8560(10)
_cell_angle_beta                 73.862(2)
_cell_angle_gamma                76.865(2)
_cell_formula_units_Z            2
_cell_length_a                   6.9628(3)
_cell_length_b                   11.0010(3)
_cell_length_c                   11.5319(5)
_cell_measurement_temperature    153(2)
_cell_volume                     820.26(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXTL version 5.1 (Sheldrick, 1998)'
_computing_structure_solution    'SHELXTL version 5.1 (Sheldrick, 1998)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'omega scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4505
_diffrn_reflns_theta_full        30.49
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    2.682
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.7814
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.509
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4505
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0228
_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^)+(0.0328P)^2^+0.1836P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0612
_reflns_number_gt                4326
_reflns_number_total             4505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801985a.txt
_cod_data_source_block           1
_cod_original_cell_volume        820.27(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7201992