Synthesis, structure and adsorption properties of lanthanide-organic frameworks with pyridine-3,5-bis(phenyl-4-carboxylate).
Cui, Pei-Pei; Zhang, Xiu-Du; Zhao, Yue; Fu, Ai-Yun; Sun, Wei-Yin; Dalton transactions (Cambridge, England : 2003) 45 (2016) 2591–2597; doi:10.1039/c5dt03091a

data_7037689
_publ_section_title
;
 Synthesis, structure and adsorption properties of lanthanide-organic
 frameworks with pyridine-3,5-bis(phenyl-4-carboxylate).
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2591
_journal_page_last               2597
_journal_paper_doi               10.1039/c5dt03091a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C96 H156 Er4 N18 O49'
_chemical_formula_weight         3015.42
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-11-18 deposited with the CCDC.
2015-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   29.881(5)
_cell_length_b                   29.881(5)
_cell_length_c                   29.881(5)
_cell_measurement_reflns_used    9827
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.37
_cell_volume                     26680(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    diamond
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            57009
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.494
_diffrn_reflns_theta_min         1.180
_exptl_absorpt_coefficient_mu    2.577
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       block
_exptl_crystal_F_000             12176
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.190
_platon_squeeze_details
;
In order to subtract the contribution from the disordered solvent molecules,
the SQUEEZE command was applied.
SQUEEZE removed disordered solvent molecules per formula unit. This valueis calculated based upon volume/count_electrons analysis.
See ref. P. van der Sluis and A. L. Spek, Acta Crystallogr., 1990, A46, 194.

CHEMW03_ALERT_2_A ALERT: The ratio of given/expected molecular weight as
RESPONSE: This is caused by the given molecular weight being increased
from the atom count to account for two disordered nitrate ions, thirteen disordered DMF and ten disordered H2O omitted by SQUEEZE.
;
_refine_diff_density_max         1.658
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         8282
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0553P)^2^+5.8825P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0951
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6849
_reflns_number_total             8282
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03091a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7037689--7037691.cif.'
_cod_original_cell_volume        26680(13)
_cod_database_code               7037689
_shelx_estimated_absorpt_t_min   0.554
_shelx_estimated_absorpt_t_max   0.640
_shelxl_version_number           2014/6
_shelx_res_checksum              17809