A Series of Color-Tunable Light-Emitting Open-Framework Lanthanide Sulfates Containing Extra-Large 36-Membered Ring Channels
Xue, Yuanshan; Shi, Dayou; Zhang, Haitao; Ju, Weiwei; Mei, Hua; Xu, Yan; CrystEngComm  (2017) –; doi:10.1039/C7CE01319A

data_7229093
_publ_section_title
;
 A Series of Color-Tunable Light-Emitting Open-Framework Lanthanide
 Sulfates Containing Extra-Large 36-Membered Ring Channels
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01319A
_journal_year                    2017
_chemical_formula_sum            'C28 H136 Er10 N14 O82 S16'
_chemical_formula_weight         4167.06
_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_Hall           '-P 4bc'
_space_group_name_H-M_alt        'P 42/n'
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-19 deposited with the CCDC.
2017-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.9800(7)
_cell_length_b                   15.9800(7)
_cell_length_c                   22.646(2)
_cell_measurement_reflns_used    4123
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.41
_cell_measurement_theta_min      2.55
_cell_volume                     5782.9(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1322
_diffrn_reflns_av_unetI/netI     0.0697
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41342
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.493
_diffrn_reflns_theta_min         1.560
_exptl_absorpt_coefficient_mu    7.569
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.393
_exptl_crystal_description       block
_exptl_crystal_F_000             3988
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         2.248
_refine_diff_density_min         -2.121
_refine_diff_density_rms         0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5365
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0981
_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^)+340.1336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1810
_refine_ls_wR_factor_ref         0.1900
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3850
_reflns_number_total             5365
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01319a2.cif
_cod_data_source_block           zht-3-4
_cod_original_cell_volume        5783.0(7)
_cod_database_code               7229093
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.377
_shelx_estimated_absorpt_t_max   0.464
_shelx_res_checksum              9930