An Unusual Mixed-Valence Cu(I)-Cu(II) 3-D Framework
Hong Zhao; Zhi-Rong Qu; Qiong Ye; Xi-Sen Wang; Jing Zhang; Ren-Gen Xiong; Xiao-Zeng You; Inorganic Chemistry 43 (2004) 1813–1815; doi:10.1021/ic034943j

data_4310712
_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 Unusual Mixed-Valence Cu(I)-Cu(II) 3-D Framework
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1813
_journal_page_last               1815
_journal_paper_doi               10.1021/ic034943j
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C64 H52 Cu5 N8 O18'
_chemical_formula_weight         1538.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :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                   15.913(2)
_cell_length_b                   21.616(4)
_cell_length_c                   42.739(10)
_cell_measurement_temperature    293(2)
_cell_volume                     14701(5)
_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  0.0773
_diffrn_reflns_av_sigmaI/netI    0.1596
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3797
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.492
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6248
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.2032
_refine_ls_R_factor_gt           0.0892
_refine_ls_shift/su_max          0.085
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1730P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2459
_refine_ls_wR_factor_ref         0.3197
_reflns_number_gt                1475
_reflns_number_total             3229
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034943jsi20030807_040506.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_cell_volume        14702(5)
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               4310712