A novel 2-D coordination polymer constructed from high-nuclearity waist drum-like pure Ho48 clusters
Lei Chen; Jiu-Yu Guo; Xiao Xu; Wei-Wei Ju; Deng Zhang; Dun-Ru Zhu; Yan Xu; Chem.Commun. 49 (2013) 9728–; doi:10.1039/c3cc43093f

data_7109882
_publ_section_title
;
 A novel 2-D coordination polymer constructed from high-nuclearity waist
 drum-like pure Ho48 clusters
;
_journal_name_full               Chem.Commun.
_journal_page_first              9728
_journal_paper_doi               10.1039/c3cc43093f
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C297 H200 Br2 Ho48 K2 N48 O231'
_chemical_formula_weight         16291.71
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.4810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.1311(16)
_cell_length_b                   23.3088(16)
_cell_length_c                   40.600(3)
_cell_measurement_reflns_used    5879
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.51
_cell_measurement_theta_min      2.31
_cell_volume                     22829(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1258
_diffrn_reflns_av_sigmaI/netI    0.1292
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            163602
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         0.97
_exptl_absorpt_coefficient_mu    8.499
_exptl_absorpt_correction_T_max  0.4287
_exptl_absorpt_correction_T_min  0.4046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             14980
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.275
_refine_diff_density_min         -3.566
_refine_diff_density_rms         0.546
_refine_ls_extinction_coef       0.000092(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1419
_refine_ls_number_reflns         42340
_refine_ls_number_restraints     119
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0794P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1702
_reflns_number_gt                23665
_reflns_number_total             42340
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc43093f.txt
_cod_data_source_block           cl-11
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7109882