Eight rare earth metal organic frameworks and coordination polymers from 2-nitroterephthlate: syntheses, structures, solid-state luminescence and an unprecedented topology
Smith, Jermaine A.; Singh-Wilmot, Marvadeen A.; Carter, Korey P.; Cahill, Christopher L.; Lough, Alan J.; Knee, Christopher S.; New J. Chem. 40 (2016) 7338–; doi:10.1039/C6NJ00822D

data_7055608
_publ_section_title
;
 Eight rare earth metal organic frameworks and coordination polymers from
 2-nitroterephthlate: syntheses, structures, solid-state luminescence and
 an unprecedented topology
;
_journal_issue                   9
_journal_name_full               'New J. Chem.'
_journal_page_first              7338
_journal_paper_doi               10.1039/C6NJ00822D
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C24 H13 Er2 N3 O20, 2(H2 O)'
_chemical_formula_sum            'C24 H17 Er2 N3 O22'
_chemical_formula_weight         1033.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-09 deposited with the CCDC.
2016-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.2242(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6713(7)
_cell_length_b                   11.2905(5)
_cell_length_c                   15.2129(7)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.55
_cell_volume                     2863.5(2)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2008)'
_diffrn_ambient_temperature      147(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18247
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         2.179
_diffrn_source
'sealed tube with Bruker Triumph monochromator'
_exptl_absorpt_coefficient_mu    5.931
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.398
_exptl_crystal_description       needle
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3294
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0147
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0131P)^2^+7.2869P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0320
_refine_ls_wR_factor_ref         0.0335
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2954
_reflns_number_total             3294
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj00822d2.cif
_cod_data_source_block           d14180
_cod_depositor_comments
'Adding full bibliography for 7055606--7055611.cif.'
_cod_database_code               7055608
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.330
_shelx_estimated_absorpt_t_max   0.588
_shelx_res_checksum              84084