#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:23:13 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180180 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/76/7107601.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_7107601
loop_
_publ_author_name
'Gargi Mukherjee'
'Kumar Biradha'
_publ_section_title
;
 Post-synthetic modification of isomorphic coordination layers: exchange
 dynamics of metal ions in single crystal to single crystal fashion
;
_journal_name_full               Chem.Commun.
_journal_page_first              4293
_journal_paper_doi               10.1039/c2cc30983a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C64 H48 Cu F12 N6 O16 P2'
_chemical_formula_weight         1510.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 96.438(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.224(2)
_cell_length_b                   18.934(4)
_cell_length_c                   16.667(4)
_cell_measurement_reflns_used    5798
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      1.63
_cell_volume                     3206.1(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-2 CCD'
_diffrn_measurement_method       hemisphere
_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  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37242
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1538
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.407
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         5798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.407
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0835
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2109
_refine_ls_wR_factor_ref         0.2229
_reflns_number_gt                3962
_reflns_number_total             5798
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc30983a.txt
_cod_data_source_block           3a
_cod_depositor_comments
;
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        3205.9(12)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7107601
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.0000 0.0000 0.0000 0.0364(3) Uani 1 2 d S
P100 P -0.4976(2) 0.16930(11) -0.15927(13) 0.0929(6) Uani 1 1 d .
F100 F -0.5809(7) 0.1415(5) -0.0915(5) 0.234(4) Uani 1 1 d .
F101 F -0.5730(6) 0.1334(4) -0.2350(4) 0.198(3) Uani 1 1 d .
F102 F -0.5889(8) 0.2301(3) -0.1675(5) 0.224(3) Uani 1 1 d .
F104 F -0.3897(9) 0.1849(5) -0.2117(5) 0.230(4) Uani 1 1 d .
F105 F -0.4249(6) 0.0946(3) -0.1445(3) 0.1453(19) Uani 1 1 d .
F103 F -0.4022(7) 0.1941(3) -0.0843(4) 0.188(3) Uani 1 1 d .
O1W O 0.1249(3) 0.03594(16) 0.12385(19) 0.0502(8) Uani 1 1 d .
O1 O -0.8087(3) 0.16322(16) 0.3937(2) 0.0541(8) Uani 1 1 d .
O2 O -0.8313(3) -0.09019(15) 0.3543(2) 0.0558(9) Uani 1 1 d .
O3 O -0.4939(3) 0.04368(16) 0.25345(18) 0.0461(8) Uani 1 1 d .
C1 C -0.7683(4) 0.0995(2) 0.3605(3) 0.0447(11) Uani 1 1 d .
C2 C -0.8292(4) 0.0368(2) 0.3730(3) 0.0470(11) Uani 1 1 d .
H2 H -0.9023 0.0345 0.4015 0.056 Uiso 1 1 calc R
C3 C -0.7778(5) -0.0226(2) 0.3416(3) 0.0452(11) Uani 1 1 d .
C4 C -0.6682(4) -0.0218(2) 0.3022(3) 0.0439(11) Uani 1 1 d .
H4 H -0.6344 -0.0632 0.2827 0.053 Uiso 1 1 calc R
C5 C -0.6090(4) 0.0426(2) 0.2921(3) 0.0424(10) Uani 1 1 d .
C6 C -0.6581(4) 0.1041(2) 0.3213(3) 0.0417(10) Uani 1 1 d .
H6 H -0.6175 0.1473 0.3145 0.050 Uiso 1 1 calc R
O11 O -1.0182(4) 0.1545(2) 0.3362(3) 0.0908(14) Uani 1 1 d .
N11 N -0.9817(3) 0.39775(18) 0.4560(2) 0.0414(9) Uani 1 1 d .
C11 C -0.8688(5) 0.3636(2) 0.4756(3) 0.0517(12) Uani 1 1 d .
H11 H -0.8011 0.3867 0.5072 0.062 Uiso 1 1 calc R
C12 C -0.8482(4) 0.2954(2) 0.4509(3) 0.0504(12) Uani 1 1 d .
H12 H -0.7678 0.2734 0.4657 0.061 Uiso 1 1 calc R
C13 C -0.9462(5) 0.2603(2) 0.4045(3) 0.0471(11) Uani 1 1 d .
C14 C -1.0642(5) 0.2960(3) 0.3829(3) 0.0582(13) Uani 1 1 d .
H14 H -1.1333 0.2743 0.3512 0.070 Uiso 1 1 calc R
C15 C -1.0757(5) 0.3644(2) 0.4097(3) 0.0529(12) Uani 1 1 d .
H15 H -1.1538 0.3884 0.3944 0.063 Uiso 1 1 calc R
C16 C -0.9317(5) 0.1872(3) 0.3736(3) 0.0551(13) Uani 1 1 d .
O21 O -1.0261(5) -0.0645(2) 0.2901(3) 0.1110(18) Uani 1 1 d .
N21 N -1.0444(6) -0.3234(2) 0.3519(3) 0.0743(14) Uani 1 1 d .
C21 C -0.9268(7) -0.2990(3) 0.3720(4) 0.0854(19) Uani 1 1 d .
H21 H -0.8629 -0.3312 0.3927 0.103 Uiso 1 1 calc R
C22 C -0.8882(6) -0.2298(3) 0.3655(4) 0.0703(15) Uani 1 1 d .
H22 H -0.8022 -0.2156 0.3818 0.084 Uiso 1 1 calc R
C23 C -0.9827(5) -0.1824(3) 0.3337(3) 0.0548(12) Uani 1 1 d .
C24 C -1.1083(6) -0.2066(3) 0.3118(4) 0.0702(15) Uani 1 1 d .
H24 H -1.1741 -0.1759 0.2904 0.084 Uiso 1 1 calc R
C25 C -1.1351(7) -0.2766(3) 0.3219(4) 0.0757(17) Uani 1 1 d .
H25 H -1.2205 -0.2925 0.3072 0.091 Uiso 1 1 calc R
C26 C -0.9506(6) -0.1057(3) 0.3227(3) 0.0573(13) Uani 1 1 d .
O31 O -0.6085(3) 0.0757(3) 0.1376(2) 0.0836(13) Uani 1 1 d .
N31 N -0.1625(3) 0.02422(18) 0.0579(2) 0.0379(8) Uani 1 1 d .
C31 C -0.1600(4) 0.0146(2) 0.1372(3) 0.0469(11) Uani 1 1 d .
H31 H -0.0818 -0.0005 0.1660 0.056 Uiso 1 1 calc R
C32 C -0.2668(4) 0.0256(3) 0.1786(3) 0.0467(11) Uani 1 1 d .
H32 H -0.2606 0.0181 0.2340 0.056 Uiso 1 1 calc R
C33 C -0.3826(4) 0.0478(2) 0.1373(3) 0.0442(11) Uani 1 1 d .
C34 C -0.3852(4) 0.0593(3) 0.0553(3) 0.0496(12) Uani 1 1 d .
H34 H -0.4613 0.0758 0.0255 0.059 Uiso 1 1 calc R
C35 C -0.2754(4) 0.0461(3) 0.0185(3) 0.0492(12) Uani 1 1 d .
H35 H -0.2796 0.0528 -0.0370 0.059 Uiso 1 1 calc R
C36 C -0.5073(4) 0.0580(3) 0.1745(3) 0.0496(12) Uani 1 1 d .
C1A C -0.6019(11) -0.0800(6) -0.4804(6) 0.146(4) Uiso 1 1 d .
C2A C -0.5514(9) -0.0113(5) -0.4849(5) 0.116(3) Uiso 1 1 d .
C3A C -0.6171(12) 0.0539(6) -0.4420(7) 0.145(3) Uiso 1 1 d .
C4A C -0.7235(12) 0.0376(7) -0.4095(7) 0.157(4) Uiso 1 1 d .
H4A H -0.7727 0.0718 -0.3863 0.189 Uiso 1 1 calc R
C5A C -0.7612(15) -0.0356(8) -0.4113(9) 0.192(5) Uiso 1 1 d .
H5A H -0.8375 -0.0442 -0.3873 0.231 Uiso 1 1 calc R
C6A C -0.7135(12) -0.0893(7) -0.4378(7) 0.161(4) Uiso 1 1 d .
H6A H -0.7488 -0.1338 -0.4304 0.194 Uiso 1 1 calc R
C7A C -0.5412(12) -0.1351(7) -0.5120(6) 0.157(4) Uiso 1 1 d .
H7A H -0.5713 -0.1811 -0.5078 0.189 Uiso 1 1 calc R
C8A C -0.5724(10) 0.1191(6) -0.4476(6) 0.132(3) Uiso 1 1 d .
H8A H -0.6159 0.1558 -0.4247 0.158 Uiso 1 1 calc R
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'
F F 0.0171 0.0103 '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'
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
N31 Cu1 N31 180.0 3 .
N31 Cu1 N11 86.17(13) 3 4_665
N31 Cu1 N11 93.83(13) . 4_665
N31 Cu1 N11 93.83(13) 3 2_445
N31 Cu1 N11 86.17(13) . 2_445
N11 Cu1 N11 180.00 4_665 2_445
N31 Cu1 O1W 94.96(12) 3 .
N31 Cu1 O1W 85.04(12) . .
N11 Cu1 O1W 88.80(13) 4_665 .
N11 Cu1 O1W 91.20(13) 2_445 .
N31 Cu1 O1W 85.04(12) 3 3
N31 Cu1 O1W 94.96(12) . 3
N11 Cu1 O1W 91.20(13) 4_665 3
N11 Cu1 O1W 88.80(13) 2_445 3
O1W Cu1 O1W 180.0 . 3
F102 P100 F104 106.8(5) . .
F102 P100 F101 90.9(4) . .
F104 P100 F101 86.8(5) . .
F102 P100 F103 99.8(4) . .
F104 P100 F103 88.4(5) . .
F101 P100 F103 169.2(4) . .
F102 P100 F100 86.6(4) . .
F104 P100 F100 165.0(5) . .
F101 P100 F100 100.2(5) . .
F103 P100 F100 82.4(4) . .
F102 P100 F105 167.9(5) . .
F104 P100 F105 84.6(4) . .
F101 P100 F105 85.3(3) . .
F103 P100 F105 84.5(3) . .
F100 P100 F105 82.8(4) . .
C16 O1 C1 119.9(4) . .
C26 O2 C3 120.1(4) . .
C36 O3 C5 117.2(3) . .
C2 C1 C6 122.8(4) . .
C2 C1 O1 121.7(4) . .
C6 C1 O1 115.3(4) . .
C3 C2 C1 117.0(4) . .
C4 C3 C2 123.1(4) . .
C4 C3 O2 115.8(4) . .
C2 C3 O2 120.9(4) . .
C3 C4 C5 117.8(4) . .
C6 C5 C4 121.5(4) . .
C6 C5 O3 120.4(4) . .
C4 C5 O3 118.1(4) . .
C1 C6 C5 117.9(4) . .
C15 N11 C11 117.7(4) . .
C15 N11 Cu1 124.0(3) . 2_455
C11 N11 Cu1 118.3(3) . 2_455
N11 C11 C12 122.6(5) . .
C13 C12 C11 119.8(4) . .
C12 C13 C14 117.9(4) . .
C12 C13 C16 123.5(4) . .
C14 C13 C16 118.6(5) . .
C15 C14 C13 118.3(5) . .
N11 C15 C14 123.7(4) . .
O11 C16 O1 124.9(4) . .
O11 C16 C13 124.3(5) . .
O1 C16 C13 110.8(4) . .
C21 N21 C25 116.5(5) . .
N21 C21 C22 125.7(6) . .
C21 C22 C23 117.1(5) . .
C24 C23 C22 118.5(5) . .
C24 C23 C26 120.0(5) . .
C22 C23 C26 121.4(5) . .
C25 C24 C23 119.0(6) . .
N21 C25 C24 123.2(6) . .
O21 C26 O2 124.5(5) . .
O21 C26 C23 123.5(5) . .
O2 C26 C23 112.0(4) . .
C35 N31 C31 116.9(4) . .
C35 N31 Cu1 122.6(3) . .
C31 N31 Cu1 120.4(3) . .
N31 C31 C32 123.4(4) . .
C33 C32 C31 119.1(4) . .
C32 C33 C34 117.8(4) . .
C32 C33 C36 124.2(4) . .
C34 C33 C36 118.0(4) . .
C35 C34 C33 119.5(4) . .
N31 C35 C34 123.3(4) . .
O31 C36 O3 123.6(4) . .
O31 C36 C33 123.7(4) . .
O3 C36 C33 112.7(4) . .
C7A C1A C2A 120.4(11) . .
C7A C1A C6A 122.0(12) . .
C2A C1A C6A 117.5(11) . .
C2A C2A C1A 130.5(13) 3_454 .
C2A C2A C3A 108.6(11) 3_454 .
C1A C2A C3A 120.8(9) . .
C4A C3A C8A 124.1(12) . .
C4A C3A C2A 114.3(11) . .
C8A C3A C2A 121.2(11) . .
C3A C4A C5A 117.0(12) . .
C6A C5A C4A 133.4(15) . .
C5A C6A C1A 116.8(14) . .
C1A C7A C8A 116.8(12) . 3_454
C3A C8A C7A 122.2(12) . 3_454
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N31 2.065(3) 3
Cu1 N31 2.065(3) .
Cu1 N11 2.086(3) 4_665
Cu1 N11 2.086(3) 2_445
Cu1 O1W 2.401(3) .
Cu1 O1W 2.401(3) 3
P100 F102 1.479(5) .
P100 F104 1.511(7) .
P100 F101 1.559(6) .
P100 F103 1.568(6) .
P100 F100 1.579(7) .
P100 F105 1.604(5) .
O1 C16 1.343(6) .
O1 C1 1.408(5) .
O2 C26 1.307(6) .
O2 C3 1.416(5) .
O3 C36 1.335(5) .
O3 C5 1.404(5) .
C1 C2 1.368(6) .
C1 C6 1.367(6) .
C2 C3 1.369(6) .
C3 C4 1.361(6) .
C4 C5 1.379(6) .
C5 C6 1.378(6) .
O11 C16 1.196(6) .
N11 C15 1.323(6) .
N11 C11 1.332(6) .
N11 Cu1 2.086(3) 2_455
C11 C12 1.378(6) .
C12 C13 1.368(7) .
C13 C14 1.394(7) .
C13 C16 1.490(6) .
C14 C15 1.379(6) .
O21 C26 1.186(6) .
N21 C21 1.296(8) .
N21 C25 1.338(8) .
C21 C22 1.377(8) .
C22 C23 1.381(7) .
C23 C24 1.374(7) .
C23 C26 1.503(7) .
C24 C25 1.367(8) .
O31 C36 1.191(5) .
N31 C35 1.329(5) .
N31 C31 1.332(5) .
C31 C32 1.371(6) .
C32 C33 1.367(6) .
C33 C34 1.380(6) .
C33 C36 1.492(6) .
C34 C35 1.361(6) .
C1A C7A 1.350(13) .
C1A C2A 1.405(13) .
C1A C6A 1.420(14) .
C2A C2A 1.288(17) 3_454
C2A C3A 1.611(14) .
C3A C4A 1.304(14) .
C3A C8A 1.323(13) .
C4A C5A 1.439(17) .
C5A C6A 1.231(15) .
C7A C8A 1.438(13) 3_454
C8A C7A 1.438(13) 3_454
