#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:04:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180528 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/97/7219786.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_7219786
loop_
_publ_author_name
'Manna, Biplab'
'Desai, Aamod V.'
'Kumar, Naveen'
'Karmakar, Avishek'
'Ghosh, Sujit K.'
_publ_section_title
;
 Single-crystal-to-single-crystal transformation of an anion exchangeable
 dynamic metal--organic framework
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              8796
_journal_paper_doi               10.1039/C5CE00139K
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C28 H32 Cd Cl2 N8 O11'
_chemical_formula_sum            'C28 H32 Cd Cl2 N8 O11'
_chemical_formula_weight         839.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-11 deposited with the CCDC.
2015-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 123.948(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.938(8)
_cell_length_b                   16.008(7)
_cell_length_c                   15.549(11)
_cell_measurement_temperature    100(2)
_cell_volume                     3910(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33545
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  0.9214
_exptl_absorpt_correction_T_min  0.8822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'multi-scan absorption correction'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rod Shaped'
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         4.394
_refine_diff_density_min         -1.292
_refine_diff_density_rms         0.239
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.32(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         9349
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0771
_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)+(0.2000P)²+27.0135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2159
_refine_ls_wR_factor_ref         0.2310
_reflns_number_gt                8576
_reflns_number_total             9349
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00139k2.cif
_cod_data_source_block           Compound2
_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 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 7219785--7219786.cif.
;
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7219786
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'
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
N5 N 0.9971(3) 0.19259(13) 0.2414(4) 0.0253(9) Uani 1 1 d G
C13 C 0.9410(4) 0.24108(15) 0.2511(5) 0.045(2) Uani 1 1 d G
H13 H 0.8999 0.2156 0.2573 0.054 Uiso 1 1 calc R
C14 C 0.9464(4) 0.32770(15) 0.2516(5) 0.065(4) Uani 1 1 d G
H14 H 0.9088 0.3601 0.2581 0.078 Uiso 1 1 calc R
C15 C 1.0078(4) 0.36583(13) 0.2423(6) 0.085(5) Uani 1 1 d G
C16 C 1.0638(4) 0.31734(16) 0.2326(6) 0.093(7) Uani 1 1 d G
H16 H 1.1049 0.3429 0.2264 0.112 Uiso 1 1 calc R
C17 C 1.0585(3) 0.23072(16) 0.2321(5) 0.062(4) Uani 1 1 d G
H17 H 1.0960 0.1983 0.2256 0.075 Uiso 1 1 calc R
N8 N 0.9913(3) -0.10158(13) 0.2302(3) 0.038(2) Uani 1 1 d G
C20 C 0.9779(3) -0.13413(16) 0.1394(3) 0.048(2) Uani 1 1 d G
H20 H 0.9647 -0.0987 0.0849 0.058 Uiso 1 1 calc R
C21 C 0.9843(4) -0.21969(17) 0.1299(4) 0.055(2) Uani 1 1 d G
H21 H 0.9754 -0.2415 0.0691 0.066 Uiso 1 1 calc R
C22 C 1.0041(4) -0.27269(13) 0.2113(4) 0.048(2) Uani 1 1 d G
C23 C 1.0175(4) -0.24014(14) 0.3021(4) 0.057(3) Uani 1 1 d G
H23 H 1.0307 -0.2756 0.3566 0.069 Uiso 1 1 calc R
C24 C 1.0111(4) -0.15459(15) 0.3116(4) 0.056(3) Uani 1 1 d G
H24 H 1.0200 -0.1328 0.3724 0.067 Uiso 1 1 calc R
Cd1 Cd 1.00164(5) 0.046060(18) 0.24802(6) 0.02100(14) Uani 1 1 d .
O2 O 0.9950(7) 0.0491(5) 0.3957(8) 0.040(3) Uani 1 1 d .
O1 O 1.0064(7) 0.0509(5) 0.1003(8) 0.035(2) Uani 1 1 d .
Cl5 Cl 0.1564(3) 0.2017(3) 0.6045(4) 0.0835(15) Uani 1 1 d D
N4 N 0.1481(7) -0.0411(5) -0.1579(9) 0.024(2) Uani 1 1 d .
C5 C 0.8037(7) 0.1022(8) 0.0803(7) 0.037(2) Uani 1 1 d .
H5 H 0.8296 0.1418 0.0628 0.045 Uiso 1 1 calc R
N2 N 0.5475(5) -0.0081(8) 0.0257(7) 0.045(3) Uani 1 1 d .
N3 N 0.4604(6) 0.0093(6) -0.0252(7) 0.036(2) Uani 1 1 d .
C11 C 0.1881(6) 0.0156(6) -0.1786(8) 0.032(2) Uani 1 1 d .
H11 H 0.1556 0.0578 -0.2254 0.039 Uiso 1 1 calc R
N1 N 0.8515(8) 0.0403(5) 0.1518(10) 0.030(3) Uani 1 1 d .
C4 C 0.7184(7) 0.1043(9) 0.0361(9) 0.048(3) Uani 1 1 d .
H4 H 0.6859 0.1467 -0.0104 0.057 Uiso 1 1 calc R
C3 C 0.6791(6) 0.0437(5) 0.0596(9) 0.033(3) Uani 1 1 d .
C7 C 0.4249(9) -0.0524(8) -0.0121(12) 0.038(3) Uani 1 1 d .
H7 H 0.4553 -0.0998 0.0247 0.045 Uiso 1 1 calc R
C12 C 0.2755(8) 0.0159(9) -0.1348(10) 0.043(3) Uani 1 1 d .
H12 H 0.2986 0.0564 -0.1551 0.052 Uiso 1 1 calc R
C2 C 0.7271(6) -0.0196(8) 0.1312(8) 0.033(2) Uani 1 1 d .
H2 H 0.7016 -0.0606 0.1473 0.040 Uiso 1 1 calc R
C1 C 0.8138(7) -0.0186(9) 0.1768(9) 0.040(2) Uani 1 1 d .
H1 H 0.8474 -0.0590 0.2258 0.048 Uiso 1 1 calc R
C6 C 0.5899(8) 0.0472(6) 0.0141(10) 0.028(3) Uani 1 1 d .
H6 H 0.5604 0.0931 -0.0271 0.034 Uiso 1 1 calc R
C8 C 0.3295(10) -0.0440(6) -0.0604(10) 0.038(4) Uani 1 1 d .
C10 C 0.1977(5) -0.0952(6) -0.0863(8) 0.029(2) Uani 1 1 d .
H10 H 0.1719 -0.1339 -0.0676 0.035 Uiso 1 1 calc R
C9 C 0.2881(5) -0.1005(7) -0.0341(8) 0.031(2) Uani 1 1 d .
H9 H 0.3189 -0.1408 0.0165 0.037 Uiso 1 1 calc R
O4 O 0.4081(7) 0.7287(7) 1.0067(9) 0.073(3) Uani 1 1 d .
Cl21 Cl 0.3536(3) 0.7038(3) 0.8997(3) 0.0638(10) Uani 1 1 d D
O6 O 0.2660(8) 0.6969(8) 0.8718(10) 0.098(5) Uani 1 1 d .
O3 O 0.3853(9) 0.6173(8) 0.9063(9) 0.106(5) Uani 1 1 d D
O7 O 0.2363(7) 0.2031(10) 0.6209(10) 0.094(5) Uani 1 1 d .
O9 O 0.0969(7) 0.2288(8) 0.5108(11) 0.123(6) Uani 1 1 d D
O10 O 0.1349(6) 0.2751(6) 0.6426(7) 0.072(2) Uani 1 1 d D
O8 O 0.1226(12) 0.1185(9) 0.5967(11) 0.141(8) Uani 1 1 d D
O5 O 0.3301(17) 0.7066(15) 0.795(2) 0.191(9) Uani 1 1 d U
C28 C 0.8519(4) 0.8960(6) 0.8803(6) 0.0380(19) Uani 1 1 d .
H28A H 0.9069 0.9084 0.9430 0.046 Uiso 1 1 calc R
H28B H 0.8538 0.9119 0.8214 0.046 Uiso 1 1 calc R
C25 C 0.7756(13) 0.7960(14) 0.9128(13) 0.124(10) Uani 1 1 d .
H25A H 0.8066 0.7812 0.9856 0.149 Uiso 1 1 calc R
H25B H 0.7310 0.7553 0.8724 0.149 Uiso 1 1 calc R
O11 O 0.8347(11) 0.8040(10) 0.8756(12) 0.141(7) Uani 1 1 d .
C27 C 0.7867(11) 0.9441(11) 0.8795(16) 0.105(7) Uani 1 1 d .
H27 H 0.7777 1.0015 0.8714 0.126 Uiso 1 1 calc R
C26 C 0.7403(15) 0.8842(14) 0.894(2) 0.144(11) Uani 1 1 d .
H26A H 0.6824 0.8837 0.8326 0.172 Uiso 1 1 calc R
H26B H 0.7381 0.9009 0.9520 0.172 Uiso 1 1 calc R
C18 C 1.0182(8) 0.4561(5) 0.2294(8) 0.049(3) Uani 1 1 d .
N7 N 1.0176(12) 0.5898(5) 0.2691(11) 0.076(5) Uani 1 1 d .
N6 N 0.999(3) 0.5032(6) 0.2553(15) 0.219(15) Uani 1 1 d .
C19 C 1.0093(6) 0.6373(5) 0.2015(7) 0.0402(17) Uani 1 1 d .
H19 H 1.0063 0.6156 0.1441 0.048 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'
Cl Cl 0.1484 0.1585 '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
C13 N5 C17 120.0 . .
C13 N5 Cd1 124.38(11) . .
C17 N5 Cd1 115.54(11) . .
C14 C13 N5 120.0 . .
C14 C13 H13 120.0 . .
N5 C13 H13 120.0 . .
C15 C14 C13 120.0 . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C14 C15 C16 120.0 . .
C14 C15 C18 128.5(7) . .
C16 C15 C18 111.1(7) . .
C17 C16 C15 120.0 . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C16 C17 N5 120.0 . .
C16 C17 H17 120.0 . .
N5 C17 H17 120.0 . .
C20 N8 C24 120.0 . .
C20 N8 Cd1 116.61(11) . .
C24 N8 Cd1 122.59(10) . .
C21 C20 N8 120.0 . .
C21 C20 H20 120.0 . .
N8 C20 H20 120.0 . .
C22 C21 C20 120.0 . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
C21 C22 C23 120.0 . .
C21 C22 C19 120.6(4) . 1_545
C23 C22 C19 119.4(4) . 1_545
C22 C23 C24 120.0 . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
N8 C24 C23 120.0 . .
N8 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
N4 Cd1 N5 93.7(2) 2_655 .
N4 Cd1 N1 175.79(16) 2_655 .
N5 Cd1 N1 90.6(2) . .
N4 Cd1 O1 86.1(4) 2_655 .
N5 Cd1 O1 86.8(2) . .
N1 Cd1 O1 94.1(4) . .
N4 Cd1 O2 94.7(4) 2_655 .
N5 Cd1 O2 90.1(2) . .
N1 Cd1 O2 85.3(4) . .
O1 Cd1 O2 176.86(18) . .
N4 Cd1 N8 91.8(2) 2_655 .
N5 Cd1 N8 172.17(18) . .
N1 Cd1 N8 84.0(2) . .
O1 Cd1 N8 88.0(2) . .
O2 Cd1 N8 95.0(2) . .
O9 Cl5 O7 111.6(10) . .
O9 Cl5 O8 98.3(7) . .
O7 Cl5 O8 114.5(12) . .
O9 Cl5 O10 85.7(9) . .
O7 Cl5 O10 115.6(7) . .
O8 Cl5 O10 123.9(11) . .
C10 N4 C11 115.0(10) . .
C10 N4 Cd1 123.8(7) . 2_454
C11 N4 Cd1 121.0(7) . 2_454
C4 C5 N1 118.9(12) . .
C4 C5 H5 120.5 . .
N1 C5 H5 120.5 . .
C6 N2 N3 114.7(9) . .
C7 N3 N2 108.3(9) . .
N4 C11 C12 124.3(10) . .
N4 C11 H11 117.8 . .
C12 C11 H11 117.8 . .
C1 N1 C5 120.8(12) . .
C1 N1 Cd1 118.9(9) . .
C5 N1 Cd1 119.8(8) . .
C5 C4 C3 120.7(12) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C4 C3 C2 120.5(10) . .
C4 C3 C6 120.2(10) . .
C2 C3 C6 119.2(10) . .
N3 C7 C8 115.9(11) . .
N3 C7 H7 122.1 . .
C8 C7 H7 122.1 . .
C11 C12 C8 121.3(12) . .
C11 C12 H12 119.4 . .
C8 C12 H12 119.4 . .
C1 C2 C3 117.4(11) . .
C1 C2 H2 121.3 . .
C3 C2 H2 121.3 . .
N1 C1 C2 121.7(13) . .
N1 C1 H1 119.2 . .
C2 C1 H1 119.2 . .
N2 C6 C3 124.7(11) . .
N2 C6 H6 117.6 . .
C3 C6 H6 117.6 . .
C9 C8 C12 114.3(12) . .
C9 C8 C7 120.0(12) . .
C12 C8 C7 125.6(11) . .
N4 C10 C9 125.9(10) . .
N4 C10 H10 117.0 . .
C9 C10 H10 117.0 . .
C8 C9 C10 119.0(10) . .
C8 C9 H9 120.5 . .
C10 C9 H9 120.5 . .
O5 Cl21 O4 150.9(12) . .
O5 Cl21 O6 94.8(12) . .
O4 Cl21 O6 109.0(8) . .
O5 Cl21 O3 87.9(12) . .
O4 Cl21 O3 100.2(6) . .
O6 Cl21 O3 107.2(9) . .
C27 C28 O11 111.1(10) . .
C27 C28 H28A 109.4 . .
O11 C28 H28A 109.4 . .
C27 C28 H28B 109.4 . .
O11 C28 H28B 109.4 . .
H28A C28 H28B 108.0 . .
O11 C25 C26 100.6(13) . .
O11 C25 H25A 111.7 . .
C26 C25 H25A 111.7 . .
O11 C25 H25B 111.7 . .
C26 C25 H25B 111.7 . .
H25A C25 H25B 109.4 . .
C28 O11 C25 104.4(12) . .
C26 C27 C28 103.9(13) . .
C26 C27 H27 128.0 . .
C28 C27 H27 128.0 . .
C27 C26 C25 114.9(12) . .
C27 C26 H26A 108.5 . .
C25 C26 H26A 108.5 . .
C27 C26 H26B 108.5 . .
C25 C26 H26B 108.5 . .
H26A C26 H26B 107.5 . .
N6 C18 C15 124(2) . .
C19 N7 N6 124.8(11) . .
C18 N6 N7 133(3) . .
N7 C19 C22 120.3(10) . 1_565
N7 C19 H19 119.8 . .
C22 C19 H19 119.8 1_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N5 C13 1.3900 .
N5 C17 1.3900 .
N5 Cd1 2.347(2) .
C13 C14 1.3900 .
C13 H13 0.9300 .
C14 C15 1.3900 .
C14 H14 0.9300 .
C15 C16 1.3900 .
C15 C18 1.487(8) .
C16 C17 1.3900 .
C16 H16 0.9300 .
C17 H17 0.9300 .
N8 C20 1.3900 .
N8 C24 1.3900 .
N8 Cd1 2.375(2) .
C20 C21 1.3900 .
C20 H20 0.9300 .
C21 C22 1.3900 .
C21 H21 0.9300 .
C22 C23 1.3900 .
C22 C19 1.458(9) 1_545
C23 C24 1.3900 .
C23 H23 0.9300 .
C24 H24 0.9300 .
Cd1 N4 2.304(11) 2_655
Cd1 N1 2.362(12) .
Cd1 O1 2.350(9) .
Cd1 O2 2.369(11) .
Cl5 O9 1.323(11) .
Cl5 O7 1.387(12) .
Cl5 O8 1.453(13) .
Cl5 O10 1.471(8) .
N4 C10 1.305(14) .
N4 C11 1.332(13) .
N4 Cd1 2.304(11) 2_454
C5 C4 1.359(16) .
C5 N1 1.384(15) .
C5 H5 0.9300 .
N2 C6 1.272(16) .
N2 N3 1.403(7) .
N3 C7 1.274(16) .
C11 C12 1.395(14) .
C11 H11 0.9300 .
N1 C1 1.363(16) .
C4 C3 1.391(16) .
C4 H4 0.9300 .
C3 C2 1.400(14) .
C3 C6 1.422(16) .
C7 C8 1.53(2) .
C7 H7 0.9300 .
C12 C8 1.407(19) .
C12 H12 0.9300 .
C2 C1 1.377(14) .
C2 H2 0.9300 .
C1 H1 0.9300 .
C6 H6 0.9300 .
C8 C9 1.400(15) .
C10 C9 1.430(11) .
C10 H10 0.9300 .
C9 H9 0.9300 .
O4 Cl21 1.440(13) .
Cl21 O5 1.43(3) .
Cl21 O6 1.465(15) .
Cl21 O3 1.490(12) .
C28 C27 1.449(13) .
C28 O11 1.501(17) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C25 O11 1.524(16) .
C25 C26 1.52(3) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C27 C26 1.40(2) .
C27 H27 0.9300 .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C18 N6 1.01(2) .
N7 C19 1.234(15) .
N7 N6 1.417(17) .
C19 C22 1.458(9) 1_565
C19 H19 0.9300 .
