Polymeric double-anion templated Er48 nanotubes
Mingyan Wu; Feilong Jiang; Daqiang Yuan; Jiandong Pang; Jinjie Qian; Shaeel A. AL-Thabaiti; Maochun Hong; Chem.Commun. 50 (2014) 1113–; doi:10.1039/c3cc46779a

data_7110331
_publ_section_title
;
 Polymeric double-anion templated Er48 nanotubes
;
_journal_name_full               Chem.Commun.
_journal_page_first              1113
_journal_paper_doi               10.1039/c3cc46779a
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C264 H384 Cl8 Er48 N48 O240'
_chemical_formula_weight         16382.25
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                68.750(10)
_cell_angle_beta                 66.393(10)
_cell_angle_gamma                62.015(8)
_cell_formula_units_Z            1
_cell_length_a                   23.170(4)
_cell_length_b                   24.088(5)
_cell_length_c                   24.896(4)
_cell_measurement_reflns_used    30178
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5010
_cell_measurement_theta_min      2.0326
_cell_volume                     10979(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_av_unetI/netI     0.1240
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            102210
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.265
_diffrn_reflns_theta_min         2.450
_exptl_absorpt_coefficient_mu    9.209
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7550
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.478
_exptl_crystal_description       prism
_exptl_crystal_F_000             7624
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         3.850
_refine_diff_density_min         -3.431
_refine_diff_density_rms         0.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2331
_refine_ls_number_reflns         47359
_refine_ls_number_restraints     257
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0534
_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^)+(0.0584P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1376
_reflns_Friedel_coverage         0.000
_reflns_number_gt                34097
_reflns_number_total             47359
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3cc46779a.txt
_cod_data_source_block           1
_cod_database_code               7110331
_shelx_estimated_absorpt_t_min   0.526
_shelx_estimated_absorpt_t_max   0.710
_shelxl_version_number           2013-4
_shelx_res_checksum              14481