#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:06:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180490 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/59/7215945.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_7215945
loop_
_publ_author_name
'Mukherjee, Gargi'
'Biradha, Kumar'
_publ_section_title
;
 1D, 2D and 3D coordination polymers of 1,3-phenylene diisonicotinate with
 Cu(i)/Cu(ii): Cu2I2 building block, anion influence and guest inclusions
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              4701
_journal_paper_doi               10.1039/c4ce00123k
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C37 H29 Cl3 Cu F12 N4 O10 P2'
_chemical_formula_weight         1149.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 115.087(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.615(3)
_cell_length_b                   15.560(2)
_cell_length_c                   19.211(3)
_cell_measurement_reflns_used    4523
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.83
_cell_volume                     4768.8(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28598
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2308
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         4523
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0806
_refine_ls_shift/su_max          0.102
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2175
_refine_ls_wR_factor_ref         0.2448
_reflns_number_gt                3141
_reflns_number_total             4523
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00123k2.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/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 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4768.6(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7215945
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+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
Cu1 Cu 0.5000 0.87673(3) 0.7500 0.0542(3) Uani 1 2 d S
P101 P 0.12356(11) 0.72237(12) 0.63376(10) 0.0975(5) Uani 1 1 d .
O1W O 0.8731(3) 0.3837(2) 0.7779(3) 0.0979(13) Uani 1 1 d .
O1 O 0.39878(19) 0.52255(17) 0.50850(18) 0.0696(8) Uani 1 1 d .
O2 O 0.3464(2) 0.22429(17) 0.50012(18) 0.0739(9) Uani 1 1 d .
C1 C 0.3668(3) 0.4491(3) 0.4631(2) 0.0632(10) Uani 1 1 d .
C2 C 0.3724(3) 0.3726(2) 0.5022(2) 0.0643(11) Uani 1 1 d .
H2 H 0.3957 0.3709 0.5556 0.077 Uiso 1 1 calc R
C3 C 0.3421(3) 0.2996(2) 0.4590(2) 0.0615(10) Uani 1 1 d .
C4 C 0.3049(3) 0.3018(3) 0.3792(2) 0.0680(11) Uani 1 1 d .
H4 H 0.2829 0.2523 0.3507 0.082 Uiso 1 1 calc R
C5 C 0.3015(3) 0.3798(3) 0.3432(2) 0.0694(12) Uani 1 1 d .
H5 H 0.2779 0.3817 0.2898 0.083 Uiso 1 1 calc R
C6 C 0.3318(3) 0.4539(3) 0.3836(3) 0.0690(11) Uani 1 1 d .
H6 H 0.3290 0.5058 0.3586 0.083 Uiso 1 1 calc R
O11 O 0.2688(2) 0.5702(2) 0.4769(3) 0.1048(14) Uani 1 1 d .
N11 N 0.4505(2) 0.78222(18) 0.6713(2) 0.0560(8) Uani 1 1 d .
C11 C 0.3676(3) 0.7701(3) 0.6352(3) 0.0716(12) Uani 1 1 d .
H11 H 0.3324 0.8081 0.6449 0.086 Uiso 1 1 calc R
C12 C 0.3325(3) 0.7041(3) 0.5848(3) 0.0746(13) Uani 1 1 d .
H12 H 0.2747 0.6964 0.5625 0.090 Uiso 1 1 calc R
C13 C 0.3821(2) 0.6499(2) 0.5672(2) 0.0575(9) Uani 1 1 d .
C14 C 0.4676(3) 0.6617(3) 0.6018(3) 0.0691(11) Uani 1 1 d .
H14 H 0.5029 0.6259 0.5902 0.083 Uiso 1 1 calc R
C15 C 0.5000(3) 0.7282(3) 0.6546(3) 0.0662(11) Uani 1 1 d .
H15 H 0.5578 0.7356 0.6791 0.079 Uiso 1 1 calc R
C16 C 0.3420(3) 0.5780(2) 0.5117(3) 0.0649(10) Uani 1 1 d .
O21 O 0.3952(3) 0.1437(3) 0.4339(2) 0.1031(14) Uani 1 1 d .
N21 N 0.4468(3) -0.0344(2) 0.6647(2) 0.0670(9) Uani 1 1 d .
C21 C 0.4500(4) -0.0510(3) 0.5961(3) 0.0806(14) Uani 1 1 d .
H21 H 0.4717 -0.1034 0.5896 0.097 Uiso 1 1 calc R
C22 C 0.4220(4) 0.0073(3) 0.5361(3) 0.0770(13) Uani 1 1 d .
H22 H 0.4212 -0.0061 0.4886 0.092 Uiso 1 1 calc R
C23 C 0.3959(3) 0.0848(3) 0.5497(3) 0.0662(11) Uani 1 1 d .
C24 C 0.3883(3) 0.1027(3) 0.6149(3) 0.0719(12) Uani 1 1 d U
H24 H 0.3671 0.1552 0.6217 0.086 Uiso 1 1 calc R
C25 C 0.4136(3) 0.0390(3) 0.6727(3) 0.0707(12) Uani 1 1 d U
H25 H 0.4068 0.0489 0.7174 0.085 Uiso 1 1 calc R
C26 C 0.3776(4) 0.1526(3) 0.4878(3) 0.0724(12) Uani 1 1 d .
F101 F 0.1417(11) 0.7441(16) 0.7192(7) 0.152(6) Uani 0.50 1 d P
F102 F 0.2002(17) 0.6632(16) 0.6525(17) 0.180(11) Uani 0.50 1 d P
F103 F 0.1070(13) 0.6277(8) 0.6489(13) 0.158(6) Uani 0.50 1 d P
F104 F 0.1196(10) 0.6905(12) 0.5512(7) 0.148(6) Uani 0.50 1 d P
F105 F 0.1352(15) 0.8168(8) 0.6193(10) 0.204(8) Uani 0.50 1 d P
F106 F 0.0217(13) 0.7432(13) 0.6065(18) 0.242(16) Uani 0.50 1 d P
F107 F 0.2200(11) 0.7025(15) 0.6754(13) 0.140(8) Uani 0.50 1 d P
F108 F 0.0441(13) 0.767(2) 0.6065(10) 0.260(17) Uani 0.50 1 d P
F109 F 0.103(2) 0.667(3) 0.685(3) 0.31(2) Uani 0.50 1 d P
F110 F 0.174(3) 0.7749(15) 0.7006(13) 0.291(19) Uani 0.50 1 d P
F111 F 0.067(2) 0.6806(18) 0.5523(12) 0.259(13) Uani 0.50 1 d P
F112 F 0.1621(10) 0.7895(12) 0.5895(10) 0.173(7) Uani 0.50 1 d P
Cl3 Cl 0.4817(5) 0.3525(5) 0.7141(4) 0.191(2) Uiso 0.50 1 d P
Cl2 Cl 0.6692(5) 0.4474(5) 0.8330(4) 0.193(2) Uiso 0.50 1 d P
Cl1 Cl 0.5224(7) 0.5140(5) 0.7170(6) 0.224(3) Uiso 0.50 1 d P
C100 C 0.5708(12) 0.4226(11) 0.7583(10) 0.126(5) Uiso 0.50 1 d P
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'
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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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
N21 Cu1 N21 94.8(2) 2_666 1_565
N21 Cu1 N11 175.96(14) 2_666 .
N21 Cu1 N11 89.27(15) 1_565 .
N21 Cu1 N11 89.27(15) 2_666 2_656
N21 Cu1 N11 175.96(14) 1_565 2_656
N11 Cu1 N11 86.69(19) . 2_656
F111 P101 F108 74.4(18) . .
F111 P101 F102 96.3(17) . .
F108 P101 F102 170.2(16) . .
F111 P101 F109 101(3) . .
F108 P101 F109 92.8(13) . .
F102 P101 F109 86.1(15) . .
F111 P101 F105 106.9(13) . .
F108 P101 F105 70.0(16) . .
F102 P101 F105 116.4(14) . .
F109 P101 F105 141(2) . .
F111 P101 F112 88.6(12) . .
F108 P101 F112 93.3(12) . .
F102 P101 F112 89.3(12) . .
F109 P101 F112 169(2) . .
F105 P101 F112 35.5(7) . .
F111 P101 F106 68.2(16) . .
F108 P101 F106 18.0(17) . .
F102 P101 F106 154.6(12) . .
F109 P101 F106 77.8(14) . .
F105 P101 F106 88.0(12) . .
F112 P101 F106 109.5(11) . .
F111 P101 F110 169.6(14) . .
F108 P101 F110 101(2) . .
F102 P101 F110 88.9(17) . .
F109 P101 F110 88(2) . .
F105 P101 F110 62.7(11) . .
F112 P101 F110 82.5(16) . .
F106 P101 F110 109.8(19) . .
F111 P101 F101 151.4(15) . .
F108 P101 F101 90.7(10) . .
F102 P101 F101 96.6(13) . .
F109 P101 F101 54(2) . .
F105 P101 F101 89.9(11) . .
F112 P101 F101 116.9(13) . .
F106 P101 F101 90.0(13) . .
F110 P101 F101 35.3(14) . .
F111 P101 F103 73.1(14) . .
F108 P101 F103 106.9(16) . .
F102 P101 F103 66.8(12) . .
F109 P101 F103 37(2) . .
F105 P101 F103 176.7(11) . .
F112 P101 F103 147.3(10) . .
F106 P101 F103 88.9(10) . .
F110 P101 F103 117.3(13) . .
F101 P101 F103 88.8(12) . .
F111 P101 F107 120.8(15) . .
F108 P101 F107 161.9(17) . .
F102 P101 F107 27.7(12) . .
F109 P101 F107 93.5(13) . .
F105 P101 F107 94.7(12) . .
F112 P101 F107 78.3(9) . .
F106 P101 F107 168.9(14) . .
F110 P101 F107 62.5(18) . .
F101 P101 F107 79.3(10) . .
F103 P101 F107 88.0(11) . .
F111 P101 F104 34.3(11) . .
F108 P101 F104 99.0(9) . .
F102 P101 F104 73.7(12) . .
F109 P101 F104 124(3) . .
F105 P101 F104 94.0(8) . .
F112 P101 F104 63.4(9) . .
F106 P101 F104 99.0(13) . .
F110 P101 F104 141.3(19) . .
F101 P101 F104 170.3(8) . .
F103 P101 F104 87.7(10) . .
F107 P101 F104 91.5(10) . .
C16 O1 C1 116.2(3) . .
C26 O2 C3 122.6(4) . .
C2 C1 C6 122.6(4) . .
C2 C1 O1 116.4(4) . .
C6 C1 O1 121.0(4) . .
C1 C2 C3 117.5(4) . .
C2 C3 C4 121.8(4) . .
C2 C3 O2 116.0(3) . .
C4 C3 O2 122.1(4) . .
C5 C4 C3 118.2(4) . .
C4 C5 C6 122.2(4) . .
C5 C6 C1 117.7(4) . .
C15 N11 C11 117.7(3) . .
C15 N11 Cu1 121.0(3) . .
C11 N11 Cu1 121.3(3) . .
N11 C11 C12 122.6(4) . .
C13 C12 C11 119.9(4) . .
C14 C13 C12 119.0(4) . .
C14 C13 C16 122.2(4) . .
C12 C13 C16 118.8(4) . .
C13 C14 C15 118.6(4) . .
N11 C15 C14 122.1(4) . .
O11 C16 O1 124.4(4) . .
O11 C16 C13 123.5(4) . .
O1 C16 C13 112.1(4) . .
C25 N21 C21 118.5(4) . .
C25 N21 Cu1 124.6(3) . 1_545
C21 N21 Cu1 116.9(3) . 1_545
C22 C21 N21 122.2(4) . .
C23 C22 C21 116.9(4) . .
C22 C23 C24 122.7(4) . .
C22 C23 C26 116.3(4) . .
C24 C23 C26 121.0(4) . .
C23 C24 C25 117.7(4) . .
N21 C25 C24 121.6(4) . .
O21 C26 O2 122.2(4) . .
O21 C26 C23 123.1(4) . .
O2 C26 C23 114.5(4) . .
F110 F101 F109 121(3) . .
F110 F101 P101 66.0(19) . .
F109 F101 P101 58.9(11) . .
F107 F102 P101 78(3) . .
F109 F103 P101 66.5(18) . .
F111 F104 P101 70.6(16) . .
F111 F104 F112 113(2) . .
P101 F104 F112 59.1(7) . .
F112 F105 F108 112.0(19) . .
F112 F105 P101 79.9(14) . .
F108 F105 P101 52.8(9) . .
F112 F105 F110 107(2) . .
F108 F105 F110 86.6(19) . .
P101 F105 F110 56.7(11) . .
F108 F106 F111 82(6) . .
F108 F106 P101 56(4) . .
F111 F106 P101 53.9(13) . .
F102 F107 F110 126(4) . .
F102 F107 P101 74(3) . .
F110 F107 P101 55.4(15) . .
F106 F108 F105 163(4) . .
F106 F108 P101 106(5) . .
F105 F108 P101 57.2(10) . .
F106 F108 F111 81(6) . .
F105 F108 F111 89.9(14) . .
P101 F108 F111 56.6(13) . .
F103 F109 F101 137(2) . .
F103 F109 P101 76.7(16) . .
F101 F109 P101 66.7(15) . .
F101 F110 F107 103(2) . .
F101 F110 P101 79(3) . .
F107 F110 P101 62.1(11) . .
F101 F110 F105 121(4) . .
F107 F110 F105 93.3(19) . .
P101 F110 F105 60.6(10) . .
F104 F111 P101 75(2) . .
F104 F111 F106 126(2) . .
P101 F111 F106 57.9(9) . .
F104 F111 F108 110(2) . .
P101 F111 F108 49.1(8) . .
F106 F111 F108 16.8(13) . .
F105 F112 P101 64.6(9) . .
F105 F112 F104 113.9(16) . .
P101 F112 F104 57.5(7) . .
Cl3 Cl3 C100 75.2(8) 2_656 2_656
Cl3 Cl3 C100 62.7(8) 2_656 .
C100 Cl3 C100 86.8(12) 2_656 .
C100 Cl1 Cl1 87.3(8) . 2_656
Cl1 C100 Cl3 118.0(12) . 2_656
Cl1 C100 Cl3 97.1(10) . .
Cl3 C100 Cl3 42.1(6) 2_656 .
Cl1 C100 Cl2 109.1(10) . .
Cl3 C100 Cl2 111.9(11) 2_656 .
Cl3 C100 Cl2 151.2(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N21 2.043(4) 2_666
Cu1 N21 2.043(4) 1_565
Cu1 N11 2.022(3) .
Cu1 N11 2.022(3) 2_656
P101 F111 1.60(2) .
P101 F108 1.445(14) .
P101 F102 1.55(3) .
P101 F109 1.464(16) .
P101 F105 1.525(11) .
P101 F112 1.663(12) .
P101 F106 1.67(2) .
P101 F110 1.46(3) .
P101 F101 1.570(14) .
P101 F103 1.553(13) .
P101 F107 1.572(18) .
P101 F104 1.635(14) .
O1 C16 1.342(5) .
O1 C1 1.403(5) .
O2 C26 1.310(5) .
O2 C3 1.397(5) .
C1 C2 1.389(5) .
C1 C6 1.385(6) .
C2 C3 1.373(6) .
C3 C4 1.390(6) .
C4 C5 1.385(6) .
C5 C6 1.366(7) .
O11 C16 1.180(6) .
N11 C15 1.344(5) .
N11 C11 1.339(6) .
C11 C12 1.366(6) .
C12 C13 1.357(6) .
C13 C14 1.376(6) .
C13 C16 1.500(6) .
C14 C15 1.391(6) .
O21 C26 1.208(6) .
N21 C25 1.320(5) .
N21 C21 1.367(6) .
N21 Cu1 2.043(4) 1_545
C21 C22 1.384(7) .
C22 C23 1.356(6) .
C23 C24 1.344(6) .
C23 C26 1.518(7) .
C24 C25 1.413(7) .
F101 F110 0.93(4) .
F101 F109 1.39(5) .
F102 F107 0.75(3) .
F103 F109 0.96(5) .
F104 F111 0.95(3) .
F104 F112 1.73(3) .
F105 F112 0.981(19) .
F105 F108 1.71(3) .
F105 F110 1.56(3) .
F106 F108 0.54(4) .
F106 F111 1.84(4) .
F107 F110 1.58(4) .
F108 F111 1.84(4) .
Cl3 Cl3 1.250(13) 2_656
Cl3 C100 1.66(2) 2_656
Cl3 C100 1.801(19) .
Cl2 C100 1.76(2) .
Cl1 C100 1.675(18) .
Cl1 Cl1 1.76(2) 2_656
C100 Cl3 1.66(2) 2_656
