#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:00:21 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228989 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/07/7230729.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_7230729
loop_
_publ_author_name
'Rizzato, Silvia'
'Moret, Massimo'
'Beghi, Fabio'
'Lo Presti, Leonardo'
_publ_section_title
;
 Crystallization and structural properties of a family of isotopological
 3D-networks: the case of a 4,4′-bipy ligand--M2+ triflate system
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              3784
_journal_paper_doi               10.1039/C8CE00653A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C22 H16 Cu F6 N4 O6 S2, C4 H8 O, 2(H2 O)'
_chemical_formula_sum            'C26 H28 Cu F6 N4 O9 S2'
_chemical_formula_weight         782.19
_space_group_IT_number           142
_space_group_name_Hall           '-I 4bd 2c'
_space_group_name_H-M_alt        'I 41/a c d :2'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      142
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2018-03-29 deposited with the CCDC.
2018-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   28.576(2)
_cell_length_b                   28.576(2)
_cell_length_c                   17.9860(10)
_cell_measurement_reflns_used    9632
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.2
_cell_measurement_theta_min      2.5
_cell_volume                     14687.1(17)
_computing_molecular_graphics
'VESTA 3: K. Momma and F. Izumi, J. Appl. Crystallogr.(2011),44,127'
_computing_publication_material
'WinGX: Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838'
_computing_structure_refinement
'SHELX: Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122'
_computing_structure_solution
'SIR 2014: C. Giacovazzo et all., J. Appl. Cryst.(2015) 48, 306'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 CCD_plate
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker smart apex ccd diffractometer'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            64915
_diffrn_reflns_theta_full        24.83
_diffrn_reflns_theta_max         24.83
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.437
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sadabs 2.01 (Bruker AXS, 1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'polyhedral block'
_exptl_crystal_F_000             6384
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3174
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1318P)²+96.3987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2183
_refine_ls_wR_factor_ref         0.2233
_reflns_number_gt                2871
_reflns_number_total             3174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce00653a2.cif
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7230729--7230734.cif.
;
_cod_original_sg_symbol_H-M      'I 41/acd'
_cod_database_code               7230729
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'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'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+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-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'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-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+1/2'
'-x+1/2, y+1/2, z'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1N O 0.1938(10) 0.0562(10) 0.125 0.340(16) Uiso 1 2 d SD . .
C2N C 0.2353(14) 0.0771(17) 0.162(3) 0.212(18) Uiso 0.5 1 d PD . .
C3N C 0.236(3) 0.051(3) 0.229(4) 0.39(5) Uiso 0.5 1 d PD . .
C4N C 0.1999(19) 0.0170(19) 0.221(3) 0.24(2) Uiso 0.5 1 d PD . .
C5N C 0.1899(15) 0.0063(12) 0.146(3) 0.178(14) Uiso 0.5 1 d PD . .
O2W O 0.3164(9) 0.1064(9) 0.3316(14) 0.192(9) Uiso 0.5 1 d P . .
O1W O 0.9592(12) 0.7713(14) 0.126(2) 0.248(14) Uiso 0.5 1 d P . .
Cu Cu 0.75 0.25963(2) 0 0.0203(3) Uani 1 2 d S . .
N1 N 0.70869(13) 0.30864(12) 0.0460(2) 0.0223(8) Uani 1 1 d . . .
C11 C 0.69744(18) 0.30569(17) 0.1186(3) 0.0323(11) Uani 1 1 d . . .
H11 H 0.7123 0.2827 0.1485 0.039 Uiso 1 1 calc R . .
C12 C 0.66505(19) 0.33506(18) 0.1507(3) 0.0364(12) Uani 1 1 d . . .
H12 H 0.6575 0.3318 0.2019 0.044 Uiso 1 1 calc R . .
C13 C 0.64338(16) 0.36930(16) 0.1086(3) 0.0266(10) Uani 1 1 d . . .
C14 C 0.65544(17) 0.37245(16) 0.0342(3) 0.0299(10) Uani 1 1 d . . .
H14 H 0.6414 0.3955 0.0034 0.036 Uiso 1 1 calc R . .
C15 C 0.68805(16) 0.34188(16) 0.0053(2) 0.0264(10) Uani 1 1 d . . .
H15 H 0.6962 0.3446 -0.0457 0.032 Uiso 1 1 calc R . .
N2 N 0.79122(12) 0.20935(12) -0.0451(2) 0.0239(8) Uani 1 1 d . . .
C21 C 0.83571(18) 0.2056(2) -0.0246(3) 0.0438(14) Uani 1 1 d . . .
H21 H 0.8474 0.2264 0.0122 0.053 Uiso 1 1 calc R . .
C22 C 0.86550(18) 0.1730(2) -0.0544(3) 0.0476(15) Uani 1 1 d . . .
H22 H 0.8972 0.1716 -0.0384 0.057 Uiso 1 1 calc R . .
C23 C 0.60806(16) 0.40070(16) 0.1422(3) 0.0281(10) Uani 1 1 d . . .
C24 C 0.60291(18) 0.44646(17) 0.1192(3) 0.0367(12) Uani 1 1 d . . .
H24 H 0.6224 0.4588 0.0812 0.044 Uiso 1 1 calc R . .
C25 C 0.77583(17) 0.18080(17) -0.0980(3) 0.0352(11) Uani 1 1 d . . .
H25 H 0.7443 0.1837 -0.114 0.042 Uiso 1 1 calc R . .
O1 O 0.80014(12) 0.25927(12) 0.11066(18) 0.0325(8) Uani 1 1 d . . .
O2 O 0.8068(3) 0.2563(3) 0.2452(3) 0.120(3) Uani 1 1 d . . .
S1A S 0.81917(7) 0.27748(8) 0.17845(9) 0.0422(7) Uani 0.788(7) 1 d P A 1
O3A O 0.8160(2) 0.32763(19) 0.1817(3) 0.0591(17) Uani 0.788(7) 1 d P A 1
C1T C 0.8816(4) 0.2649(3) 0.1683(5) 0.098(6) Uani 0.788(7) 1 d PD A 1
F1A F 0.8870(3) 0.2181(3) 0.1727(5) 0.118(3) Uani 0.788(7) 1 d PDU A 1
F2A F 0.9072(3) 0.2845(3) 0.2218(4) 0.117(3) Uani 0.788(7) 1 d PDU A 1
F3A F 0.8989(2) 0.2791(3) 0.1038(4) 0.099(2) Uani 0.788(7) 1 d PDU A 1
S1B S 0.8272(5) 0.2508(6) 0.1759(7) 0.088(4) Uiso 0.212(7) 1 d PD A 2
O3B O 0.8421(9) 0.2024(9) 0.1727(13) 0.070(7) Uiso 0.212(7) 1 d P A 2
C2T C 0.8806(11) 0.2778(12) 0.177(2) 0.14(4) Uiso 0.212(7) 1 d PD A 2
F1B F 0.8762(15) 0.3252(15) 0.150(2) 0.159(10) Uiso 0.212(7) 1 d PD A 2
F2B F 0.8815(18) 0.2790(16) 0.259(2) 0.159(10) Uiso 0.212(7) 1 d PD A 2
F3B F 0.8992(18) 0.2413(18) 0.130(3) 0.159(10) Uiso 0.212(7) 1 d PD A 2
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 0 '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 0.006 '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'
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
C5N O1N C5N 102(4) . 8
C5N O1N C2N 47(2) . 8
C5N O1N C2N 109(4) 8 8
C5N O1N C2N 109(4) . .
C5N O1N C2N 47(2) 8 .
C2N O1N C2N 147(5) 8 .
C5N C2N C3N 122(6) 8 .
C5N C2N O1N 66.6(14) 8 .
C3N C2N O1N 100(4) . .
C2N C3N C4N 105(6) . .
C5N C4N C4N 123(6) . 6
C5N C4N C3N 113(5) . .
C4N C4N C3N 113(5) 6 .
C2N C5N C4N 152(4) 8 .
C2N C5N O1N 66.7(14) 8 .
C4N C5N O1N 91(3) . .
N1 Cu N1 91.7(2) . 5_655
N1 Cu N2 89.29(14) . 5_655
N1 Cu N2 178.97(14) 5_655 5_655
N1 Cu N2 178.97(14) . .
N1 Cu N2 89.29(14) 5_655 .
N2 Cu N2 89.7(2) 5_655 .
C15 N1 C11 118.1(4) . .
C15 N1 Cu 121.9(3) . .
C11 N1 Cu 119.7(3) . .
N1 C11 C12 121.9(4) . .
C11 C12 C13 120.2(4) . .
C12 C13 C14 117.6(4) . .
C12 C13 C23 120.7(4) . .
C14 C13 C23 121.7(4) . .
C15 C14 C13 119.4(4) . .
N1 C15 C14 122.8(4) . .
C21 N2 C25 117.8(4) . .
C21 N2 Cu 120.2(3) . .
C25 N2 Cu 122.0(3) . .
N2 C21 C22 122.8(5) . .
C21 C22 C23 119.8(5) . 31_665
C24 C23 C22 117.1(4) . 23_676
C24 C23 C13 121.7(4) . .
C22 C23 C13 121.1(4) 23_676 .
C23 C24 C25 119.4(5) . 23_676
N2 C25 C24 123.0(4) . 31_665
S1B O1 S1A 32.4(7) . .
S1B O2 S1A 33.4(7) . .
O2 S1A O1 118.7(4) . .
O2 S1A O3A 112.5(4) . .
O1 S1A O3A 111.9(3) . .
O2 S1A C1T 104.4(5) . .
O1 S1A C1T 102.4(3) . .
O3A S1A C1T 105.1(4) . .
F3A C1T F2A 107.3(8) . .
F3A C1T F1A 108.1(9) . .
F2A C1T F1A 108.1(7) . .
F3A C1T S1A 113.1(6) . .
F2A C1T S1A 112.5(8) . .
F1A C1T S1A 107.6(7) . .
O2 S1B O1 119.4(11) . .
O2 S1B O3B 105.4(14) . .
O1 S1B O3B 106.7(14) . .
O2 S1B C2T 108.2(16) . .
O1 S1B C2T 114.9(16) . .
O3B S1B C2T 99.9(19) . .
F1B C2T F3B 120(3) . .
F1B C2T F2B 109(3) . .
F3B C2T F2B 127(4) . .
F1B C2T S1B 110(3) . .
F3B C2T S1B 90(3) . .
F2B C2T S1B 92(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1N C5N 1.48(3) .
O1N C5N 1.48(3) 8
O1N C2N 1.48(3) 8
O1N C2N 1.48(3) .
C2N C5N 1.18(5) 8
C2N C3N 1.42(4) .
C3N C4N 1.42(4) .
C4N C5N 1.41(4) .
C4N C4N 1.42(9) 6
C5N C2N 1.18(5) 8
Cu N1 2.010(3) .
Cu N1 2.010(3) 5_655
Cu N2 2.027(3) 5_655
Cu N2 2.027(3) .
N1 C15 1.337(6) .
N1 C11 1.347(6) .
C11 C12 1.376(7) .
C12 C13 1.384(7) .
C13 C14 1.384(7) .
C13 C23 1.480(6) .
C14 C15 1.379(6) .
N2 C21 1.328(6) .
N2 C25 1.328(6) .
C21 C22 1.371(7) .
C22 C23 1.387(7) 31_665
C23 C24 1.379(7) .
C23 C22 1.387(7) 23_676
C24 C25 1.379(7) 23_676
C25 C24 1.379(7) 31_665
O1 S1B 1.427(14) .
O1 S1A 1.433(4) .
O2 S1B 1.386(14) .
O2 S1A 1.391(6) .
S1A O3A 1.437(6) .
S1A C1T 1.827(13) .
C1T F3A 1.325(8) .
C1T F2A 1.333(7) .
C1T F1A 1.350(8) .
S1B O3B 1.45(3) .
S1B C2T 1.71(2) .
C2T F1B 1.44(3) .
C2T F3B 1.45(3) .
C2T F2B 1.46(3) .
