#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:23:13 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180180 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/76/7107603.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_7107603
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 Cd F12 N6 O16 P2'
_chemical_formula_weight         1559.42
_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                 99.553(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.484(3)
_cell_length_b                   19.181(5)
_cell_length_c                   16.381(4)
_cell_measurement_reflns_used    5657
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.65
_cell_volume                     3248.4(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.1673
_diffrn_reflns_av_sigmaI/netI    0.1280
_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       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38016
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.494
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.851
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         5667
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.851
_refine_ls_R_factor_all          0.1635
_refine_ls_R_factor_gt           0.0759
_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)+(0.1454P)²+3.3154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1824
_refine_ls_wR_factor_ref         0.2370
_reflns_number_gt                2850
_reflns_number_total             5667
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc30983a.txt
_cod_data_source_block           4a
_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        3248.5(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7107603
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
Cd1 Cd 0.0000 0.0000 0.0000 0.0427(3) Uani 1 2 d S
P100 P -0.4951(4) 0.3163(2) 0.3326(3) 0.1183(15) Uani 1 1 d .
F100 F -0.5861(14) 0.3297(14) 0.3896(13) 0.386(13) Uani 1 1 d .
F101 F -0.5712(11) 0.3466(9) 0.2578(8) 0.261(8) Uani 1 1 d .
F102 F -0.557(2) 0.2519(7) 0.3218(10) 0.417(16) Uani 1 1 d .
F104 F -0.3852(13) 0.3075(7) 0.2805(9) 0.228(6) Uani 1 1 d .
F105 F -0.4399(11) 0.3910(5) 0.3512(5) 0.184(4) Uani 1 1 d .
F103 F -0.3963(12) 0.2943(7) 0.4093(9) 0.235(6) Uani 1 1 d .
O1W O 0.1138(5) 0.0404(3) 0.1234(3) 0.0541(15) Uani 1 1 d .
O1 O -0.8126(5) 0.1555(3) 0.3844(4) 0.0576(16) Uani 1 1 d .
O2 O -0.8284(5) -0.0961(3) 0.3453(4) 0.0575(16) Uani 1 1 d .
O3 O -0.5041(5) 0.0384(3) 0.2514(4) 0.0526(15) Uani 1 1 d .
C1 C -0.7737(8) 0.0919(4) 0.3535(5) 0.051(2) Uani 1 1 d .
C2 C -0.8323(8) 0.0300(4) 0.3642(5) 0.050(2) Uani 1 1 d .
H2 H -0.9041 0.0274 0.3907 0.060 Uiso 1 1 calc R
C3 C -0.7797(8) -0.0289(4) 0.3337(5) 0.046(2) Uani 1 1 d .
C4 C -0.6729(8) -0.0271(4) 0.2943(5) 0.051(2) Uani 1 1 d .
H4 H -0.6410 -0.0673 0.2732 0.061 Uiso 1 1 calc R
C5 C -0.6168(7) 0.0361(5) 0.2877(5) 0.049(2) Uani 1 1 d .
C6 C -0.6649(7) 0.0976(4) 0.3157(5) 0.048(2) Uani 1 1 d .
H6 H -0.6262 0.1405 0.3093 0.058 Uiso 1 1 calc R
O11 O -1.0224(7) 0.1419(4) 0.3339(6) 0.099(3) Uani 1 1 d .
N11 N -0.9803(7) 0.3859(3) 0.4468(4) 0.0510(18) Uani 1 1 d .
C11 C -0.8672(8) 0.3543(5) 0.4614(6) 0.061(2) Uani 1 1 d .
H11 H -0.7970 0.3791 0.4893 0.073 Uiso 1 1 calc R
C12 C -0.8463(9) 0.2866(4) 0.4380(6) 0.064(3) Uani 1 1 d .
H12 H -0.7642 0.2670 0.4499 0.076 Uiso 1 1 calc R
C13 C -0.9483(8) 0.2488(4) 0.3970(6) 0.052(2) Uani 1 1 d .
C14 C -1.0688(8) 0.2806(4) 0.3799(6) 0.063(3) Uani 1 1 d .
H14 H -1.1406 0.2568 0.3526 0.076 Uiso 1 1 calc R
C15 C -1.0783(9) 0.3496(4) 0.4051(6) 0.059(2) Uani 1 1 d .
H15 H -1.1581 0.3717 0.3920 0.071 Uiso 1 1 calc R
C16 C -0.9343(9) 0.1764(5) 0.3691(6) 0.057(2) Uani 1 1 d .
O21 O -1.0331(7) -0.0684(4) 0.2939(6) 0.103(3) Uani 1 1 d .
N21 N -1.0438(10) -0.3245(5) 0.3523(6) 0.088(3) Uani 1 1 d .
C21 C -0.9229(12) -0.3007(6) 0.3707(8) 0.100(4) Uani 1 1 d .
H21 H -0.8587 -0.3324 0.3916 0.120 Uiso 1 1 calc R
C22 C -0.8854(11) -0.2314(5) 0.3610(7) 0.084(3) Uani 1 1 d .
H22 H -0.7992 -0.2177 0.3728 0.100 Uiso 1 1 calc R
C23 C -0.9803(9) -0.1857(5) 0.3339(6) 0.055(2) Uani 1 1 d .
C24 C -1.1077(10) -0.2073(5) 0.3139(6) 0.072(3) Uani 1 1 d .
H24 H -1.1729 -0.1761 0.2932 0.087 Uiso 1 1 calc R
C25 C -1.1347(11) -0.2771(6) 0.3260(7) 0.078(3) Uani 1 1 d .
H25 H -1.2206 -0.2916 0.3152 0.093 Uiso 1 1 calc R
C26 C -0.9529(10) -0.1115(5) 0.3214(6) 0.063(3) Uani 1 1 d .
O31 O -0.6218(6) 0.0681(5) 0.1305(4) 0.091(2) Uani 1 1 d .
N31 N -0.1829(6) 0.0266(3) 0.0596(5) 0.0467(17) Uani 1 1 d .
C31 C -0.1810(8) 0.0117(5) 0.1391(7) 0.067(3) Uani 1 1 d .
H31 H -0.1045 -0.0055 0.1692 0.080 Uiso 1 1 calc R
C32 C -0.2854(8) 0.0203(5) 0.1800(6) 0.063(3) Uani 1 1 d .
H32 H -0.2790 0.0094 0.2358 0.076 Uiso 1 1 calc R
C33 C -0.3993(7) 0.0453(4) 0.1353(6) 0.050(2) Uani 1 1 d .
C34 C -0.4005(8) 0.0624(5) 0.0560(6) 0.065(3) Uani 1 1 d .
H34 H -0.4739 0.0825 0.0253 0.078 Uiso 1 1 calc R
C35 C -0.2921(8) 0.0502(5) 0.0197(6) 0.063(3) Uani 1 1 d .
H35 H -0.2979 0.0594 -0.0365 0.076 Uiso 1 1 calc R
C36 C -0.5215(8) 0.0515(5) 0.1714(6) 0.054(2) Uani 1 1 d .
C105 C -0.4429(11) 0.0041(8) 0.4826(7) 0.086(3) Uani 1 1 d .
C106 C -0.3816(15) -0.0523(11) 0.4508(9) 0.110(5) Uani 1 1 d .
C104 C -0.3915(14) 0.0742(9) 0.4779(9) 0.105(4) Uani 1 1 d .
C108 C -0.4581(18) 0.1279(8) 0.5108(9) 0.116(5) Uani 1 1 d .
H108 H -0.4265 0.1729 0.5067 0.140 Uiso 1 1 calc R
C102 C -0.2216(17) 0.0282(16) 0.4113(11) 0.163(10) Uani 1 1 d .
H102 H -0.1467 0.0349 0.3888 0.196 Uiso 1 1 calc R
C107 C -0.4357(19) -0.1213(11) 0.4519(10) 0.129(6) Uani 1 1 d .
H107 H -0.4001 -0.1593 0.4284 0.155 Uiso 1 1 calc R
C103 C -0.2824(18) 0.0831(14) 0.4415(10) 0.163(9) Uani 1 1 d .
H103 H -0.2497 0.1278 0.4375 0.195 Uiso 1 1 calc R
C101 C -0.2759(18) -0.0404(12) 0.4150(10) 0.141(7) Uani 1 1 d .
H101 H -0.2373 -0.0777 0.3922 0.169 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'
Cd Cd -0.8075 1.2024 '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
O1W Cd1 O1W 180.0 3 .
O1W Cd1 N31 84.4(2) 3 3
O1W Cd1 N31 95.6(2) . 3
O1W Cd1 N31 95.6(2) 3 .
O1W Cd1 N31 84.4(2) . .
N31 Cd1 N31 180.0 3 .
O1W Cd1 N11 87.0(2) 3 2_445
O1W Cd1 N11 93.0(2) . 2_445
N31 Cd1 N11 94.6(2) 3 2_445
N31 Cd1 N11 85.4(2) . 2_445
O1W Cd1 N11 93.0(2) 3 4_665
O1W Cd1 N11 87.0(2) . 4_665
N31 Cd1 N11 85.4(2) 3 4_665
N31 Cd1 N11 94.6(2) . 4_665
N11 Cd1 N11 180.0 2_445 4_665
F102 P100 F100 84.2(12) . .
F102 P100 F101 93.9(10) . .
F100 P100 F101 98.1(11) . .
F102 P100 F104 101.9(13) . .
F100 P100 F104 172.4(11) . .
F101 P100 F104 86.2(8) . .
F102 P100 F103 95.5(10) . .
F100 P100 F103 87.2(10) . .
F101 P100 F103 169.6(7) . .
F104 P100 F103 87.6(8) . .
F102 P100 F105 172.6(13) . .
F100 P100 F105 88.5(11) . .
F101 P100 F105 86.1(7) . .
F104 P100 F105 85.5(7) . .
F103 P100 F105 85.1(6) . .
C16 O1 C1 121.5(7) . .
C26 O2 C3 121.4(7) . .
C36 O3 C5 116.0(6) . .
C2 C1 C6 123.2(7) . .
C2 C1 O1 123.1(7) . .
C6 C1 O1 113.6(7) . .
C1 C2 C3 116.7(7) . .
C2 C3 C4 123.3(8) . .
C2 C3 O2 121.5(7) . .
C4 C3 O2 115.1(7) . .
C5 C4 C3 117.0(7) . .
C4 C5 C6 123.0(7) . .
C4 C5 O3 117.8(7) . .
C6 C5 O3 119.1(7) . .
C5 C6 C1 116.7(7) . .
C11 N11 C15 116.5(7) . .
C11 N11 Cd1 119.2(6) . 2_455
C15 N11 Cd1 124.2(5) . 2_455
N11 C11 C12 124.2(9) . .
C13 C12 C11 119.1(8) . .
C12 C13 C14 118.4(8) . .
C12 C13 C16 122.6(8) . .
C14 C13 C16 119.0(8) . .
C13 C14 C15 117.7(8) . .
N11 C15 C14 124.1(8) . .
O11 C16 O1 124.4(9) . .
O11 C16 C13 123.9(8) . .
O1 C16 C13 111.6(8) . .
C21 N21 C25 116.1(9) . .
N21 C21 C22 125.0(10) . .
C23 C22 C21 116.7(10) . .
C22 C23 C24 121.0(9) . .
C22 C23 C26 121.6(9) . .
C24 C23 C26 117.3(9) . .
C23 C24 C25 117.8(10) . .
N21 C25 C24 123.3(10) . .
O21 C26 O2 123.0(8) . .
O21 C26 C23 124.9(9) . .
O2 C26 C23 112.1(8) . .
C35 N31 C31 115.8(7) . .
C35 N31 Cd1 125.3(6) . .
C31 N31 Cd1 118.7(5) . .
N31 C31 C32 124.3(8) . .
C33 C32 C31 118.0(9) . .
C34 C33 C32 117.9(8) . .
C34 C33 C36 119.5(8) . .
C32 C33 C36 122.6(8) . .
C33 C34 C35 119.9(9) . .
N31 C35 C34 124.0(9) . .
O31 C36 O3 125.0(8) . .
O31 C36 C33 122.0(9) . .
O3 C36 C33 113.0(7) . .
C106 C105 C105 122.2(18) . 3_456
C106 C105 C104 119.8(14) . .
C105 C105 C104 118.0(17) 3_456 .
C101 C106 C105 119.2(18) . .
C101 C106 C107 120.8(19) . .
C105 C106 C107 119.9(16) . .
C103 C104 C108 125(2) . .
C103 C104 C105 118.4(17) . .
C108 C104 C105 116.5(14) . .
C107 C108 C104 126.9(16) 3_456 .
C103 C102 C101 118.6(18) . .
C108 C107 C106 116.4(16) 3_456 .
C102 C103 C104 122(2) . .
C106 C101 C102 122.0(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1W 2.304(6) 3
Cd1 O1W 2.304(6) .
Cd1 N31 2.347(6) 3
Cd1 N31 2.347(6) .
Cd1 N11 2.377(6) 2_445
Cd1 N11 2.377(6) 4_665
P100 F102 1.392(9) .
P100 F100 1.464(15) .
P100 F101 1.468(11) .
P100 F104 1.553(12) .
P100 F103 1.548(12) .
P100 F105 1.556(10) .
O1 C16 1.321(10) .
O1 C1 1.407(9) .
O2 C26 1.332(11) .
O2 C3 1.412(9) .
O3 C36 1.316(10) .
O3 C5 1.410(9) .
C1 C2 1.361(11) .
C1 C6 1.391(10) .
C2 C3 1.386(11) .
C3 C4 1.383(11) .
C4 C5 1.359(11) .
C5 C6 1.391(11) .
O11 C16 1.202(10) .
N11 C11 1.318(10) .
N11 C15 1.332(10) .
N11 Cd1 2.377(6) 2_455
C11 C12 1.381(12) .
C12 C13 1.373(12) .
C13 C14 1.388(11) .
C13 C16 1.478(12) .
C14 C15 1.395(11) .
O21 C26 1.212(10) .
N21 C21 1.334(13) .
N21 C25 1.336(13) .
C21 C22 1.402(13) .
C22 C23 1.344(13) .
C23 C24 1.384(12) .
C23 C26 1.475(12) .
C24 C25 1.389(13) .
O31 C36 1.193(10) .
N31 C35 1.303(10) .
N31 C31 1.330(11) .
C31 C32 1.385(12) .
C32 C33 1.379(12) .
C33 C34 1.337(11) .
C33 C36 1.502(11) .
C34 C35 1.387(11) .
C105 C106 1.403(19) .
C105 C105 1.42(2) 3_456
C105 C104 1.456(18) .
C106 C101 1.36(2) .
C106 C107 1.44(2) .
C104 C103 1.38(2) .
C104 C108 1.401(19) .
C108 C107 1.36(2) 3_456
C102 C103 1.37(3) .
C102 C101 1.44(3) .
C107 C108 1.36(2) 3_456
