#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:52:35 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179214 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/42/4314275.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4314275
loop_
_publ_author_name
'Xi-Sen Wang'
'Hong Zhao'
'Zhi-Rong Qu'
'Qiong Ye'
'Jing Zhang'
'Ren-Gen Xiong'
'Xiao-Zeng You'
'Hoong-Kun Fun'
_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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.1505P)²+0.0000P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x+1/2, y, -z+1/2'
'x, -y+1/2, -z+1/2'
'y, x, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x-1/2, -y, z-1/2'
'-x, y-1/2, z-1/2'
'-y, -x, z-1/2'
'y-1/2, x-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.63818(12) 1.2500 0.7500 0.0463(5) Uani 1 2 d S . .
Cu2 Cu 0.7500 1.07983(10) 0.7500 0.0394(4) Uani 1 2 d S . .
Cu3 Cu 0.53547(11) 0.96453(11) 0.2500 0.0622(6) Uani 1 2 d S . .
O1 O 0.6243(4) 1.2226(4) 0.6620(2) 0.0466(14) Uani 1 1 d . . .
O2 O 0.6984(4) 1.0771(4) 0.6654(2) 0.0428(13) Uani 1 1 d . . .
N1 N 0.5612(5) 0.9893(5) 0.3389(2) 0.0399(14) Uani 1 1 d . . .
C1 C 0.5313(5) 1.0704(5) 0.3678(3) 0.0391(17) Uani 1 1 d . . .
H1A H 0.4927 1.1144 0.3445 0.047 Uiso 1 1 calc R . .
C2 C 0.5552(5) 1.0928(5) 0.4317(3) 0.0334(16) Uani 1 1 d . . .
H2A H 0.5341 1.1515 0.4501 0.040 Uiso 1 1 calc R . .
C3 C 0.6103(4) 1.0278(4) 0.4678(2) 0.0250(13) Uani 1 1 d . . .
C4 C 0.6381(5) 0.9430(5) 0.4382(3) 0.0378(17) Uani 1 1 d . . .
H4A H 0.6742 0.8964 0.4611 0.045 Uiso 1 1 calc R . .
C5 C 0.6127(6) 0.9254(6) 0.3735(3) 0.046(2) Uani 1 1 d . . .
H5A H 0.6326 0.8670 0.3541 0.055 Uiso 1 1 calc R . .
C6 C 0.6378(4) 1.0475(4) 0.5358(2) 0.0247(13) Uani 1 1 d . . .
H6A H 0.6663 0.9959 0.5586 0.030 Uiso 1 1 calc R . .
C7 C 0.6264(5) 1.1303(5) 0.5674(3) 0.0303(14) Uani 1 1 d . . .
H7A H 0.6000 1.1836 0.5452 0.036 Uiso 1 1 calc R . .
C8 C 0.6531(5) 1.1438(5) 0.6369(3) 0.0306(14) Uani 1 1 d . . .
O1W O 0.7500 0.9039(11) 0.7500 0.37(3) Uani 1 2 d S . .
H1W1 H 0.7189 0.8879 0.7833 0.443 Uiso 1 1 d R . .
B1 B 0.2500 0.2500 0.7500 0.069(5) Uani 2.00 8 d SP . .
F1 F 0.2500 0.2500 0.6766(7) 0.246(7) Uani 2.00 4 d SP . .
F2 F 0.2500 0.1293(8) 0.7500 0.106(4) Uani 1 2 d S . .
B2 B 0.7500 0.7500 0.5946(7) 0.022(3) Uani 1 4 d S . .
F3 F 0.8474(13) 0.720(2) 0.5868(10) 0.160(9) Uani 0.50 1 d P A 1
F4 F 0.7500 0.7500 0.5291(18) 0.249(13) Uani 1 4 d S A 2
F5 F 0.795(9) 0.681(7) 0.623(3) 0.249(13) Uani 0.25 1 d P A 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 168.3(4) . 6_576 ?
O1 Cu1 Cu2 102.91(18) . 2_675 ?
O1 Cu1 Cu2 83.60(16) 6_576 2_675 ?
O1 Cu1 Cu2 83.60(16) . . ?
O1 Cu1 Cu2 102.91(18) 6_576 . ?
Cu2 Cu1 Cu2 113.38(6) 2_675 . ?
O1 Cu1 Cu1 95.85(19) . 2_675 ?
O1 Cu1 Cu1 95.85(19) 6_576 2_675 ?
Cu2 Cu1 Cu1 56.69(3) 2_675 2_675 ?
Cu2 Cu1 Cu1 56.69(3) . 2_675 ?
O2 Cu2 O2 177.8(3) 5_656 . ?
O2 Cu2 O1W 88.89(16) 5_656 . ?
O2 Cu2 O1W 88.89(16) . . ?
O2 Cu2 Cu1 79.10(16) 5_656 2_675 ?
O2 Cu2 Cu1 102.80(18) . 2_675 ?
O1W Cu2 Cu1 146.69(3) . 2_675 ?
O2 Cu2 Cu1 102.80(18) 5_656 . ?
O2 Cu2 Cu1 79.10(15) . . ?
O1W Cu2 Cu1 146.69(3) . . ?
Cu1 Cu2 Cu1 66.62(6) 2_675 . ?
N1 Cu3 N1 179.5(5) . 8_665 ?
C8 O1 Cu1 122.7(4) . . ?
C8 O2 Cu2 127.4(4) . . ?
C1 N1 C5 118.1(5) . . ?
C1 N1 Cu3 121.9(5) . . ?
C5 N1 Cu3 120.0(5) . . ?
N1 C1 C2 122.6(6) . . ?
C3 C2 C1 119.8(6) . . ?
C4 C3 C2 117.1(5) . . ?
C4 C3 C6 120.7(5) . . ?
C2 C3 C6 122.2(5) . . ?
C3 C4 C5 120.3(6) . . ?
N1 C5 C4 122.1(7) . . ?
C7 C6 C3 126.8(6) . . ?
C6 C7 C8 123.7(6) . . ?
O2 C8 O1 125.9(6) . . ?
O2 C8 C7 118.9(6) . . ?
O1 C8 C7 115.2(6) . . ?
F1 B1 F1 180.000(7) 5_556 . ?
F1 B1 F2 90.000(3) 5_556 4 ?
F1 B1 F2 90.000(3) . 4 ?
F1 B1 F2 90.000(2) 5_556 . ?
F1 B1 F2 90.000(2) . . ?
F2 B1 F2 90.000(5) 4 . ?
F1 B1 F2 90.000(2) 5_556 2 ?
F1 B1 F2 90.000(2) . 2 ?
F2 B1 F2 90.000(2) 4 2 ?
F2 B1 F2 180.000(6) . 2 ?
F1 B1 F2 90.000(3) 5_556 3 ?
F1 B1 F2 90.000(3) . 3 ?
F2 B1 F2 180.000(2) 4 3 ?
F2 B1 F2 90.000(2) . 3 ?
F2 B1 F2 90.000(5) 2 3 ?
F3 B2 F3 89.2(2) 4_565 . ?
F3 B2 F3 167(2) 4_565 3_655 ?
F3 B2 F3 89.2(3) . 3_655 ?
F3 B2 F3 89.2(3) 4_565 2_665 ?
F3 B2 F3 167(2) . 2_665 ?
F3 B2 F3 89.2(2) 3_655 2_665 ?
F3 B2 F4 83.4(11) 4_565 . ?
F3 B2 F4 83.4(11) . . ?
F3 B2 F4 83.4(11) 3_655 . ?
F3 B2 F4 83.4(11) 2_665 . ?
F3 B2 F5 137(5) 4_565 3_655 ?
F3 B2 F5 59(6) . 3_655 ?
F3 B2 F5 51(5) 3_655 3_655 ?
F3 B2 F5 128(6) 2_665 3_655 ?
F4 B2 F5 117(3) . 3_655 ?
F3 B2 F5 128(6) 4_565 2_665 ?
F3 B2 F5 137(6) . 2_665 ?
F3 B2 F5 59(6) 3_655 2_665 ?
F3 B2 F5 51(5) 2_665 2_665 ?
F4 B2 F5 117(3) . 2_665 ?
F5 B2 F5 78(3) 3_655 2_665 ?
F3 B2 F5 51(5) 4_565 4_565 ?
F3 B2 F5 128(6) . 4_565 ?
F3 B2 F5 137(5) 3_655 4_565 ?
F3 B2 F5 59(6) 2_665 4_565 ?
F4 B2 F5 117(3) . 4_565 ?
F5 B2 F5 126(6) 3_655 4_565 ?
F5 B2 F5 78(3) 2_665 4_565 ?
F3 B2 F5 59(6) 4_565 . ?
F3 B2 F5 51(5) . . ?
F3 B2 F5 128(6) 3_655 . ?
F3 B2 F5 137(5) 2_665 . ?
F4 B2 F5 117(3) . . ?
F5 B2 F5 78(3) 3_655 . ?
F5 B2 F5 126(6) 2_665 . ?
F5 B2 F5 78(3) 4_565 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.857(4) . ?
Cu1 O1 1.857(4) 6_576 ?
Cu1 Cu2 2.7700(15) 2_675 ?
Cu1 Cu2 2.7700(15) . ?
Cu1 Cu1 3.042(3) 2_675 ?
Cu2 O2 1.877(4) 5_656 ?
Cu2 O2 1.877(4) . ?
Cu2 O1W 2.394(15) . ?
Cu2 Cu1 2.7700(15) 2_675 ?
Cu3 N1 1.892(5) . ?
Cu3 N1 1.892(5) 8_665 ?
O1 C8 1.253(8) . ?
O2 C8 1.243(8) . ?
N1 C1 1.317(9) . ?
N1 C5 1.324(10) . ?
C1 C2 1.387(8) . ?
C2 C3 1.376(9) . ?
C3 C4 1.358(9) . ?
C3 C6 1.472(7) . ?
C4 C5 1.394(8) . ?
C6 C7 1.310(8) . ?
C7 C8 1.485(7) . ?
B1 F1 1.510(15) 5_556 ?
B1 F1 1.510(15) . ?
B1 F2 1.642(11) 4 ?
B1 F2 1.642(11) . ?
B1 F2 1.642(11) 2 ?
B1 F2 1.642(11) 3 ?
B2 F3 1.397(15) 4_565 ?
B2 F3 1.397(15) . ?
B2 F3 1.397(15) 3_655 ?
B2 F3 1.397(15) 2_665 ?
B2 F4 1.35(4) . ?
B2 F5 1.26(6) 3_655 ?
B2 F5 1.26(6) 2_665 ?
B2 F5 1.26(6) 4_565 ?
B2 F5 1.26(6) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Cu1 Cu2 O2 173.3(3) . . . 5_656 ?
O1 Cu1 Cu2 O2 -16.6(2) 6_576 . . 5_656 ?
Cu2 Cu1 Cu2 O2 71.97(17) 2_675 . . 5_656 ?
Cu1 Cu1 Cu2 O2 71.97(17) 2_675 . . 5_656 ?
O1 Cu1 Cu2 O2 -7.9(3) . . . . ?
O1 Cu1 Cu2 O2 162.2(3) 6_576 . . . ?
Cu2 Cu1 Cu2 O2 -109.22(19) 2_675 . . . ?
Cu1 Cu1 Cu2 O2 -109.22(19) 2_675 . . . ?
O1 Cu1 Cu2 O1W -78.67(19) . . . . ?
O1 Cu1 Cu2 O1W 91.46(17) 6_576 . . . ?
Cu2 Cu1 Cu2 O1W 180.0 2_675 . . . ?
Cu1 Cu1 Cu2 O1W 180.0 2_675 . . . ?
O1 Cu1 Cu2 Cu1 101.33(19) . . . 2_675 ?
O1 Cu1 Cu2 Cu1 -88.54(17) 6_576 . . 2_675 ?
Cu2 Cu1 Cu2 Cu1 0.0 2_675 . . 2_675 ?
O1 Cu1 O1 C8 -116.1(6) 6_576 . . . ?
Cu2 Cu1 O1 C8 121.0(6) 2_675 . . . ?
Cu2 Cu1 O1 C8 8.4(6) . . . . ?
Cu1 Cu1 O1 C8 63.9(6) 2_675 . . . ?
O2 Cu2 O2 C8 159.1(6) 5_656 . . . ?
O1W Cu2 O2 C8 159.1(6) . . . . ?
Cu1 Cu2 O2 C8 -52.4(7) 2_675 . . . ?
Cu1 Cu2 O2 C8 10.3(6) . . . . ?
N1 Cu3 N1 C1 163(100) 8_665 . . . ?
N1 Cu3 N1 C5 -15.0(6) 8_665 . . . ?
C5 N1 C1 C2 2.7(11) . . . . ?
Cu3 N1 C1 C2 -175.5(5) . . . . ?
N1 C1 C2 C3 -1.5(11) . . . . ?
C1 C2 C3 C4 -0.6(10) . . . . ?
C1 C2 C3 C6 -179.9(6) . . . . ?
C2 C3 C4 C5 1.4(10) . . . . ?
C6 C3 C4 C5 -179.2(6) . . . . ?
C1 N1 C5 C4 -1.8(12) . . . . ?
Cu3 N1 C5 C4 176.4(6) . . . . ?
C3 C4 C5 N1 -0.2(12) . . . . ?
C4 C3 C6 C7 171.1(7) . . . . ?
C2 C3 C6 C7 -9.5(10) . . . . ?
C3 C6 C7 C8 178.0(6) . . . . ?
Cu2 O2 C8 O1 -7.9(11) . . . . ?
Cu2 O2 C8 C7 174.3(5) . . . . ?
Cu1 O1 C8 O2 -4.1(11) . . . . ?
Cu1 O1 C8 C7 173.8(4) . . . . ?
C6 C7 C8 O2 8.0(10) . . . . ?
C6 C7 C8 O1 -170.0(7) . . . . ?
