A novel 2D net-like supramolecular polymer constructed from Ln6Cu24 node and trans-Cu(Gly)2 bridge
Zhang, Jian-Jun; Xia, Sheng-Qing; Sheng, Tian-Lu; Hu, Sheng-Min; Leibeling, Guido; Meyer, Franc; Wu, Xin-Tao; Xiang, Sheng-Chang; Fu, Rui-Biao; Chemical Communications (Cambridge, United Kingdom)  (2004) 1186–1187; doi:10.1039/b400447g

data_7102632
_publ_section_title
;
 A novel 2D net-like supramolecular polymer constructed from Ln6Cu24 node and
 trans-Cu(Gly)2 bridge
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   10
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1186
_journal_page_last               1187
_journal_paper_doi               10.1039/b400447g
_journal_year                    2004
_chemical_formula_sum            'C40 H210 Cl24 Cu27 Er6 N20 Na2 O216'
_chemical_formula_weight         8044.20
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.9130(10)
_cell_angle_beta                 100.5850(10)
_cell_angle_gamma                105.8490(10)
_cell_formula_units_Z            1
_cell_length_a                   17.3348(3)
_cell_length_b                   18.0854(2)
_cell_length_c                   20.76920(10)
_cell_measurement_reflns_used    302
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      1.32
_cell_volume                     5742.67(12)
_computing_cell_refinement       'Siemens SMART'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29441
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.32
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.025
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .6415
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    2.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3939
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .08
_refine_diff_density_max         2.494
_refine_diff_density_min         -3.067
_refine_diff_density_rms         0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1527
_refine_ls_number_reflns         19927
_refine_ls_number_restraints     198
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0.241
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+170.0266P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1705
_reflns_number_gt                15070
_reflns_number_total             19927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b400447g.txt
_cod_data_source_block           x1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7102632