#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/25/7102522.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_7102522
loop_
_publ_author_name
'Dolomanov, Oleg V'
'Cordes, David B'
'Champness, Neil R'
'Blake, Alexander J'
'Hanton, Lyall R'
'Jameson, Geoffrey B'
'Schröder, Martin'
'Wilson, Claire'
_publ_section_title
;
 A design strategy for four-connected coordination frameworks.
;
_journal_issue                   6
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              642
_journal_page_last               643
_journal_paper_doi               10.1039/b315243j
_journal_year                    2004
_chemical_formula_sum            'C30 H23.5 B Cl9 Cu F4 N5.5 S'
_chemical_formula_weight         962.50
_chemical_name_common
'2,3,4,5-tetra(4-pyridyl)thiophene copper tetrafluoroborate'
_chemical_name_systematic
;
2,3,4,5-tetra(4-pyridyl)thiophene copper tetrafluoroborate
;
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m 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            16
_cell_length_a                   22.522(3)
_cell_length_b                   22.522(3)
_cell_length_c                   33.600(4)
_cell_measurement_reflns_used    2927
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.65
_cell_measurement_theta_min      2.55
_cell_volume                     17043(3)
_computing_cell_refinement       'Bruker SAINT version 6.02a (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.624 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    'OLEX (Oleg V.Dolomanov, 2001)'
_computing_publication_material  'SHELXL-97; PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.295
_diffrn_reflns_av_sigmaI/netI    0.1069
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            49351
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.09
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.173
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_description       tablet
_exptl_crystal_F_000             7696
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.859
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         3967
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0662
_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/[σ²(Fo²)+(0.0987P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1745
_reflns_number_gt                1930
_reflns_number_total             5871
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b315243j.txt
_cod_data_source_block           Compound_1_(CUPYTP)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geometrically placed' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      I4(1)/amd
_cod_original_formula_sum        'C30 H23.50 B Cl9 Cu F4 N5.50 S'
_cod_database_code               7102522
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z+1/2'
'x, -y, -z'
'y+1/4, x+3/4, -z+1/4'
'-y+1/4, -x+1/4, -z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1/2'
'y+3/4, x+5/4, -z+3/4'
'-y+3/4, -x+3/4, -z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z-1/2'
'-x, y, z'
'-y-1/4, -x-3/4, z-1/4'
'y-1/4, x-1/4, z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
'-y+1/4, -x-1/4, z+1/4'
'y+1/4, x+1/4, z-1/4'
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
Cu Cu 0.32392(2) 0.07392(2) 0.6250 0.0340(3) Uani 1 2 d S
N1 N 0.23688(16) 0.08135(17) 0.64243(12) 0.0367(10) Uani 1 1 d .
C2 C 0.2202(2) 0.1139(2) 0.67355(16) 0.0404(13) Uani 1 1 d .
H2 H 0.2505 0.1335 0.6881 0.048 Uiso 1 1 calc R
C3 C 0.1633(2) 0.1213(2) 0.68613(15) 0.0440(14) Uani 1 1 d .
H3 H 0.1548 0.1461 0.7083 0.053 Uiso 1 1 calc R
C4 C 0.1177(2) 0.0920(2) 0.66610(15) 0.0407(13) Uani 1 1 d .
C5 C 0.1343(2) 0.0576(2) 0.63369(16) 0.0478(15) Uani 1 1 d .
H5 H 0.1048 0.0375 0.6187 0.057 Uiso 1 1 calc R
C6 C 0.19282(19) 0.0524(2) 0.62312(15) 0.0420(13) Uani 1 1 d .
H6 H 0.2029 0.0275 0.6013 0.050 Uiso 1 1 calc R
C7 C 0.0552(2) 0.0960(2) 0.67830(16) 0.0399(13) Uani 1 1 d .
S7 S 0.0000 0.09321(9) 0.64275(6) 0.0458(5) Uani 1 2 d S
C8 C 0.03207(19) 0.1005(2) 0.71567(15) 0.0343(12) Uani 1 1 d .
C9 C 0.0670(2) 0.0965(2) 0.75313(15) 0.0384(12) Uani 1 1 d .
C10 C 0.0909(3) 0.0440(2) 0.76507(19) 0.0652(19) Uani 1 1 d .
H10 H 0.0876 0.0099 0.7486 0.078 Uiso 1 1 calc R
C11 C 0.1203(3) 0.0404(3) 0.80151(17) 0.0662(19) Uani 1 1 d .
H11 H 0.1355 0.0029 0.8095 0.079 Uiso 1 1 calc R
N12 N 0.12803(17) 0.08557(17) 0.82541(12) 0.0349(10) Uani 1 1 d .
C13 C 0.1041(2) 0.1369(2) 0.81397(15) 0.0482(14) Uani 1 1 d .
H13 H 0.1073 0.1701 0.8312 0.058 Uiso 1 1 calc R
C14 C 0.0744(2) 0.1441(2) 0.77775(17) 0.0550(16) Uani 1 1 d .
H14 H 0.0595 0.1820 0.7703 0.066 Uiso 1 1 calc R
B1 B 0.2500 0.2500 0.7500 0.125(8) Uiso 1 4 d SD
F1 F 0.2500 0.1926(3) 0.7500 0.138(5) Uani 0.67 2 d SPD
F2 F 0.1954(5) 0.2500 0.7248(5) 0.233(9) Uani 0.67 2 d SPD
F3 F 0.2845(6) 0.2500 0.7133(3) 0.202(6) Uani 0.67 2 d SPD
B2 B 0.0000 0.2500 0.8750 0.113(10) Uani 1 8 d SD
F4 F 0.0643(3) 0.2500 0.8711(3) 0.083(3) Uani 0.50 2 d SPD
F5 F 0.0000 0.2500 0.9163(2) 0.184(5) Uani 1 4 d SD
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 '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
N12 Cu N12 123.4(2) 4_554 5_556
N12 Cu N1 105.53(16) 4_554 7_546
N12 Cu N1 108.56(15) 5_556 7_546
N12 Cu N1 108.56(15) 4_554 .
N12 Cu N1 105.53(16) 5_556 .
N1 Cu N1 103.7(2) 7_546 .
C2 N1 C6 115.8(4) . .
C2 N1 Cu 122.6(3) . .
C6 N1 Cu 121.6(3) . .
N1 C2 C3 125.3(5) . .
C2 C3 C4 119.1(5) . .
C5 C4 C3 116.4(5) . .
C5 C4 C7 120.8(5) . .
C3 C4 C7 122.8(5) . .
C6 C5 C4 120.7(5) . .
N1 C6 C5 122.7(5) . .
C8 C7 C4 128.9(5) . .
C8 C7 S7 111.4(4) . .
C4 C7 S7 119.7(4) . .
C7 S7 C7 92.3(4) . 22
C7 C8 C8 112.5(3) . 22
C7 C8 C9 124.9(4) . .
C8 C8 C9 121.9(2) 22 .
C10 C9 C14 117.1(5) . .
C10 C9 C8 120.9(5) . .
C14 C9 C8 122.0(5) . .
C9 C10 C11 119.9(5) . .
N12 C11 C10 123.8(5) . .
C11 N12 C13 116.4(4) . .
C11 N12 Cu 118.7(4) . 3_545
C13 N12 Cu 124.9(3) . 3_545
N12 C13 C14 123.1(5) . .
C9 C14 C13 119.7(5) . .
F1 B1 F1 180.000(4) 25_556 .
F1 B1 F3 90.000(5) 25_556 .
F1 B1 F3 90.000(1) . .
F1 B1 F3 90.000(1) 25_556 25_556
F1 B1 F3 90.000(3) . 25_556
F3 B1 F3 180.000(3) . 25_556
F1 B1 F2 90.000(1) 25_556 .
F1 B1 F2 90.000(3) . .
F3 B1 F2 87.6(7) . .
F3 B1 F2 92.4(7) 25_556 .
F1 B1 F2 90.000(7) 25_556 25_556
F1 B1 F2 90.000(1) . 25_556
F3 B1 F2 92.4(7) . 25_556
F3 B1 F2 87.6(7) 25_556 25_556
F2 B1 F2 180.0(11) . 25_556
F5 B2 F5 180.000(5) 19_567 .
F5 B2 F4 95.1(4) 19_567 28_557
F5 B2 F4 84.9(4) . 28_557
F5 B2 F4 84.9(4) 19_567 .
F5 B2 F4 95.1(4) . .
F4 B2 F4 90.45(8) 28_557 .
F5 B2 F4 84.9(4) 19_567 10_454
F5 B2 F4 95.1(4) . 10_454
F4 B2 F4 90.45(8) 28_557 10_454
F4 B2 F4 169.8(9) . 10_454
F5 B2 F4 95.1(4) 19_567 19_567
F5 B2 F4 84.9(4) . 19_567
F4 B2 F4 169.8(9) 28_557 19_567
F4 B2 F4 90.45(8) . 19_567
F4 B2 F4 90.45(8) 10_454 19_567
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu N12 2.004(4) 4_554
Cu N12 2.004(4) 5_556
Cu N1 2.053(4) 7_546
Cu N1 2.053(4) .
N1 C2 1.331(6) .
N1 C6 1.353(6) .
C2 C3 1.359(6) .
C3 C4 1.395(7) .
C4 C5 1.387(7) .
C4 C7 1.468(7) .
C5 C6 1.370(7) .
C7 C8 1.363(7) .
C7 S7 1.726(5) .
S7 C7 1.726(5) 22
C8 C8 1.444(9) 22
C8 C9 1.487(7) .
C9 C10 1.359(7) .
C9 C14 1.365(7) .
C10 C11 1.394(8) .
C11 N12 1.309(6) .
N12 C13 1.332(6) .
N12 Cu 2.004(4) 3_545
C13 C14 1.398(7) .
B1 F1 1.293(6) 25_556
B1 F1 1.293(6) .
B1 F3 1.457(8) .
B1 F3 1.457(8) 25_556
B1 F2 1.494(8) .
B1 F2 1.494(8) 25_556
B2 F5 1.387(8) 19_567
B2 F5 1.387(8) .
B2 F4 1.454(8) 28_557
B2 F4 1.454(8) .
B2 F4 1.454(8) 10_454
B2 F4 1.454(8) 19_567
