An Unprecedented 8-Fold Interpenetrating Diamondoid-like Coordination Polymer Containing a Cu+4(RCO2)4 Cluster as Connecting Node
Xi-Sen Wang; Hong Zhao; Zhi-Rong Qu; Qiong Ye; Jing Zhang; Ren-Gen Xiong; Xiao-Zeng You; Hoong-Kun Fun; Inorganic Chemistry 42 (2003) 5786–5788; doi:10.1021/ic0344620

data_4314275
_publ_contact_author_address
;
Prof. Xiao-Zeng You
Coordination Chemistry Institue
Nanjing University, Nanjing
210093, P. R. China
;
_publ_contact_author_email       xiongrg@netra.nju.edu.cn
_publ_contact_author_fax         86-25-3317761
_publ_contact_author_name        'Prof. Ren-Gen Xiong'
_publ_contact_author_phone       86-25-3594724
_publ_section_title
;
 An Unprecedented 8-Fold Interpenetrating Diamondoid-like Coordination
 Polymer Containing a Cu+4(RCO2)4 Cluster as Connecting Node
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5786
_journal_page_last               5788
_journal_paper_doi               10.1021/ic0344620
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C16 H14 B Cu3 F4 N2 O5'
_chemical_formula_weight         591.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           126
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2bc'
_symmetry_space_group_name_H-M   'P 4/n n c :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.6036(5)
_cell_length_b                   13.6036(5)
_cell_length_c                   20.5614(7)
_cell_measurement_temperature    293(2)
_cell_volume                     3805.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1355
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24500
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    3.395
_exptl_absorpt_correction_T_max  0.7729
_exptl_absorpt_correction_T_min  0.4723
_exptl_crystal_density_diffrn    2.066
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.065
_refine_diff_density_min         -1.836
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.0007(3)
_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   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1319
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1505P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2082
_refine_ls_wR_factor_ref         0.2493
_reflns_number_gt                1360
_reflns_number_total             2384
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0344620si20030502_090119.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 4/n n c'
_cod_database_code               4314275