Self-Assembly of a CsCl-like 3D Supramolecular Network from [Zn6(HL)6(H2L)6]6+Metallamacrocycles and (H2O)20Clusters (H2L = 4-(2-Pyridyl)-6-(4-pyridyl)-2-aminopyrimidine)
Chi, Yingnan; Huang, Kunlin; Zhang, Shaowen; Cui, Fengyun; Xu, Yanqing; Hu, Changwen; Crystal Growth & Design 7 (2007) 2449–; doi:10.1021/cg0607809

data_4504089
_publ_section_title
;
 Self-Assembly of a CsCl-like 3D Supramolecular Network from
 [Zn6(HL)6(H2L)6]6+Metallamacrocycles and (H2O)20Clusters (H2L =
 4-(2-Pyridyl)-6-(4-pyridyl)-2-aminopyrimidine)
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2449
_journal_paper_doi               10.1021/cg0607809
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C28 H29.67 N11 O7.33 Zn'
_chemical_formula_weight         703.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.340(4)
_cell_angle_beta                 95.340(4)
_cell_angle_gamma                95.340(4)
_cell_formula_units_Z            6
_cell_length_a                   16.931(4)
_cell_length_b                   16.931(4)
_cell_length_c                   16.931(4)
_cell_measurement_reflns_used    1362
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      16.379
_cell_measurement_theta_min      2.424
_cell_volume                     4786(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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.2453
_diffrn_reflns_av_sigmaI/netI    0.2653
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24089
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  0.8644
_exptl_absorpt_correction_T_min  0.8186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             2180
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0.0094(13)
_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   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.2774
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1143P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.2830
_reflns_number_gt                1693
_reflns_number_total             5559
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0607809-file003.cif
_cod_data_source_block           050817d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' 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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'contr' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        4786.4(19)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               4504089