Construction of a porous three dimensional rare earth metal-sulfur-ligand open framework.
Xu, Jin; Liu, Ting; Han, Xiaohui; Wang, Shanshan; Liu, Dan; Wang, Cheng; Chemical communications (Cambridge, England) 51 (2015) 15819–15822; doi:10.1039/c5cc05371d

data_7118034
_publ_section_title
;
 Construction of a porous three dimensional rare earth metal-sulfur-ligand
 open framework.
;
_journal_issue                   87
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              15819
_journal_page_last               15822
_journal_paper_doi               10.1039/c5cc05371d
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C12 H16 N4 Nd S8,(H3O),1.5(H2O),2.5(NH2CHO)'
_chemical_formula_sum            'C14.5 H29.5 N6.5 Nd O5 S8'
_chemical_formula_weight         775.66
_space_group_crystal_system      tetragonal
_space_group_IT_number           134
_space_group_name_Hall           '-P 4ac 2bc'
_space_group_name_H-M_alt        'P 42/n n m'
_symmetry_space_group_name_Hall  '-P 4ac 2bc'
_symmetry_space_group_name_H-M   'P 42/n n m :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-08-26 deposited with the CCDC.
2015-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.3046(9)
_cell_length_b                   16.3046(9)
_cell_length_c                   6.6306(7)
_cell_measurement_reflns_used    868
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.68
_cell_measurement_theta_min      2.50
_cell_volume                     1762.7(2)
_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  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1648
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10075
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.052
_diffrn_reflns_theta_min         1.766
_exptl_absorpt_coefficient_mu    1.978
_exptl_absorpt_correction_T_max  0.6932
_exptl_absorpt_correction_T_min  0.5052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         926
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0350P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0864
_reflns_Friedel_coverage         0.000
_reflns_number_gt                624
_reflns_number_total             926
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc05371d2.cif
_cod_data_source_block           a_sq
_cod_original_cell_volume        1762.7(3)
_cod_original_formula_sum        'C14.50 H29.50 N6.50 Nd O5 S8'
_cod_database_code               7118034
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.505
_shelx_estimated_absorpt_t_max   0.693
_shelx_res_checksum              2546
_shelx_fab_checksum              86427