#------------------------------------------------------------------------------
#$Date: 2019-11-28 18:14:03 +0100 (jue 28 de nov de 2019) $
#$Revision: 244389 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/56/7125603.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_7125603
loop_
_publ_author_name
'Mukherjee, Gargi'
'Biradha, Kumar'
_publ_section_title
;
 Modulation of breathing behavior of layered coordination polymers via a
 solid solution approach: the influence of metal ions on sorption
 behavior.
;
_journal_issue                   6
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              670
_journal_page_last               672
_journal_paper_doi               10.1039/c3cc48020h
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C50 H44 Cd Cl8 N6 O26'
_chemical_formula_weight         1540.91
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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                 100.905(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.4535(19)
_cell_length_b                   18.918(4)
_cell_length_c                   17.278(3)
_cell_measurement_reflns_used    6217
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      1.61
_cell_volume                     3355.2(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0989
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37278
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
;
_refine_diff_density_max         1.198
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         6217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0580
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1598
_reflns_number_gt                4173
_reflns_number_total             6217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc48020h.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3355.1(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7125603
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 0.5000 0.5000 0.03211(16) Uani 1 2 d S
O1 O 0.8221(3) 0.40946(15) 0.1704(2) 0.0520(8) Uani 1 1 d .
O2 O 0.8029(3) 0.66251(15) 0.1353(2) 0.0582(9) Uani 1 1 d .
O3 O 0.4970(3) 0.54357(16) 0.26186(18) 0.0427(7) Uani 1 1 d .
C1 C 0.7738(4) 0.4768(2) 0.1833(3) 0.0417(11) Uani 1 1 d .
C2 C 0.8217(5) 0.5364(2) 0.1545(3) 0.0495(12) Uani 1 1 d .
H2 H 0.8918 0.5345 0.1285 0.059 Uiso 1 1 calc R
C3 C 0.7620(4) 0.5992(2) 0.1656(3) 0.0433(11) Uani 1 1 d .
C4 C 0.6562(4) 0.6035(2) 0.2013(3) 0.0422(10) Uani 1 1 d .
H4 H 0.6172 0.6466 0.2081 0.051 Uiso 1 1 calc R
C5 C 0.6099(4) 0.5413(2) 0.2268(2) 0.0367(10) Uani 1 1 d .
C6 C 0.6657(5) 0.4783(2) 0.2193(3) 0.0448(11) Uani 1 1 d .
H6 H 0.6331 0.4370 0.2375 0.054 Uiso 1 1 calc R
O16 O 1.0285(4) 0.4387(2) 0.2144(3) 0.0936(15) Uani 1 1 d .
N11 N 1.0476(5) 0.1852(2) 0.1343(3) 0.0746(14) Uani 1 1 d .
C11 C 0.9194(7) 0.2068(3) 0.1217(5) 0.098(2) Uani 1 1 d .
H11 H 0.8544 0.1747 0.1012 0.118 Uiso 1 1 calc R
C12 C 0.8851(6) 0.2743(3) 0.1384(4) 0.0767(18) Uani 1 1 d .
H12 H 0.7980 0.2879 0.1290 0.092 Uiso 1 1 calc R
C13 C 0.9805(5) 0.3213(2) 0.1692(3) 0.0526(12) Uani 1 1 d .
C14 C 1.1065(6) 0.3008(3) 0.1802(4) 0.0721(16) Uani 1 1 d .
H14 H 1.1734 0.3319 0.2004 0.086 Uiso 1 1 calc R
C15 C 1.1335(6) 0.2320(3) 0.1603(4) 0.0716(16) Uani 1 1 d .
H15 H 1.2206 0.2189 0.1664 0.086 Uiso 1 1 calc R
C16 C 0.9504(5) 0.3949(2) 0.1884(3) 0.0531(12) Uani 1 1 d .
N21 N 0.9814(3) 0.88832(17) 0.0588(2) 0.0386(8) Uani 1 1 d .
O21 O 1.0147(5) 0.6488(2) 0.1901(3) 0.0922(15) Uani 1 1 d .
C21 C 1.0807(5) 0.8517(2) 0.1018(3) 0.0555(13) Uani 1 1 d .
H21 H 1.1629 0.8723 0.1111 0.067 Uiso 1 1 calc R
C22 C 1.0673(5) 0.7839(2) 0.1336(4) 0.0620(15) Uani 1 1 d .
H22 H 1.1377 0.7603 0.1635 0.074 Uiso 1 1 calc R
C23 C 0.9449(5) 0.7546(2) 0.1180(3) 0.0440(11) Uani 1 1 d .
C24 C 0.8420(5) 0.7910(2) 0.0751(3) 0.0589(14) Uani 1 1 d .
H24 H 0.7586 0.7719 0.0669 0.071 Uiso 1 1 calc R
C25 C 0.8636(5) 0.8568(2) 0.0441(3) 0.0550(13) Uani 1 1 d .
H25 H 0.7945 0.8798 0.0122 0.066 Uiso 1 1 calc R
C26 C 0.9283(5) 0.6826(2) 0.1537(3) 0.0525(13) Uani 1 1 d .
O31 O 0.6181(3) 0.5652(2) 0.3790(2) 0.0732(11) Uani 1 1 d .
N31 N 0.1803(3) 0.53164(17) 0.4432(2) 0.0349(8) Uani 1 1 d .
C31 C 0.1742(4) 0.5182(2) 0.3680(3) 0.0424(11) Uani 1 1 d .
H31 H 0.0950 0.5027 0.3390 0.051 Uiso 1 1 calc R
C32 C 0.2784(4) 0.5257(3) 0.3287(3) 0.0466(11) Uani 1 1 d .
H32 H 0.2703 0.5147 0.2756 0.056 Uiso 1 1 calc R
C33 C 0.3949(4) 0.5504(2) 0.3729(2) 0.0367(10) Uani 1 1 d .
C34 C 0.4024(4) 0.5656(2) 0.4510(3) 0.0431(11) Uani 1 1 d .
H34 H 0.4799 0.5817 0.4815 0.052 Uiso 1 1 calc R
C35 C 0.2931(4) 0.5568(2) 0.4837(3) 0.0420(10) Uani 1 1 d .
H35 H 0.2979 0.5688 0.5364 0.050 Uiso 1 1 calc R
C36 C 0.5160(4) 0.5552(2) 0.3400(3) 0.0415(10) Uani 1 1 d .
O1W O -0.1159(3) 0.54602(15) 0.38452(17) 0.0436(7) Uani 1 1 d .
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
O1W Cd1 O1W 180.0 . 3_566
O1W Cd1 N31 82.79(11) . .
O1W Cd1 N31 97.21(11) 3_566 .
O1W Cd1 N31 97.21(11) . 3_566
O1W Cd1 N31 82.79(11) 3_566 3_566
N31 Cd1 N31 180.000(1) . 3_566
O1W Cd1 N21 92.20(12) . 2_645
O1W Cd1 N21 87.80(12) 3_566 2_645
N31 Cd1 N21 84.90(12) . 2_645
N31 Cd1 N21 95.10(12) 3_566 2_645
O1W Cd1 N21 87.80(12) . 4_476
O1W Cd1 N21 92.19(12) 3_566 4_476
N31 Cd1 N21 95.10(12) . 4_476
N31 Cd1 N21 84.90(12) 3_566 4_476
N21 Cd1 N21 180.000(1) 2_645 4_476
C16 O1 C1 121.4(3) . .
C26 O2 C3 120.3(4) . .
C36 O3 C5 117.0(3) . .
C2 C1 C6 122.1(4) . .
C2 C1 O1 121.7(4) . .
C6 C1 O1 115.9(4) . .
C1 C2 C3 117.2(4) . .
C4 C3 C2 122.9(4) . .
C4 C3 O2 116.5(4) . .
C2 C3 O2 120.5(3) . .
C3 C4 C5 117.2(4) . .
C6 C5 C4 122.8(4) . .
C6 C5 O3 118.5(3) . .
C4 C5 O3 118.7(4) . .
C5 C6 C1 117.8(4) . .
C15 N11 C11 116.6(5) . .
N11 C11 C12 121.8(6) . .
C13 C12 C11 119.2(6) . .
C14 C13 C12 119.1(5) . .
C14 C13 C16 118.8(5) . .
C12 C13 C16 122.0(5) . .
C13 C14 C15 118.2(6) . .
N11 C15 C14 124.9(6) . .
O16 C16 O1 121.9(4) . .
O16 C16 C13 125.5(5) . .
O1 C16 C13 112.6(4) . .
C21 N21 C25 117.1(4) . .
C21 N21 Cd1 125.3(3) . 2_655
C25 N21 Cd1 117.4(3) . 2_655
N21 C21 C22 124.0(4) . .
C23 C22 C21 116.6(5) . .
C22 C23 C24 120.6(4) . .
C22 C23 C26 117.2(4) . .
C24 C23 C26 122.1(4) . .
C23 C24 C25 119.3(4) . .
N21 C25 C24 122.2(5) . .
O21 C26 O2 125.8(4) . .
O21 C26 C23 124.4(4) . .
O2 C26 C23 109.8(4) . .
C31 N31 C35 117.4(3) . .
C31 N31 Cd1 117.9(3) . .
C35 N31 Cd1 124.4(3) . .
N31 C31 C32 124.4(4) . .
C31 C32 C33 116.8(4) . .
C34 C33 C32 119.6(4) . .
C34 C33 C36 118.1(4) . .
C32 C33 C36 122.1(4) . .
C35 C34 C33 118.8(4) . .
N31 C35 C34 123.0(4) . .
O31 C36 O3 123.6(4) . .
O31 C36 C33 122.8(4) . .
O3 C36 C33 113.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1W 2.301(3) .
Cd1 O1W 2.301(3) 3_566
Cd1 N31 2.362(3) .
Cd1 N31 2.362(3) 3_566
Cd1 N21 2.368(3) 2_645
Cd1 N21 2.368(3) 4_476
O1 C16 1.347(6) .
O1 C1 1.404(5) .
O2 C26 1.344(6) .
O2 C3 1.406(5) .
O3 C36 1.344(5) .
O3 C5 1.426(4) .
C1 C2 1.364(6) .
C1 C6 1.390(6) .
C2 C3 1.372(6) .
C3 C4 1.367(5) .
C4 C5 1.376(5) .
C5 C6 1.344(6) .
O16 C16 1.189(6) .
N11 C15 1.280(7) .
N11 C11 1.378(8) .
C11 C12 1.372(7) .
C12 C13 1.367(7) .
C13 C14 1.353(7) .
C13 C16 1.479(7) .
C14 C15 1.388(8) .
N21 C21 1.348(6) .
N21 C25 1.349(6) .
N21 Cd1 2.368(3) 2_655
O21 C26 1.185(6) .
C21 C22 1.413(6) .
C22 C23 1.373(7) .
C23 C24 1.371(7) .
C23 C26 1.518(6) .
C24 C25 1.390(6) .
O31 C36 1.165(5) .
N31 C31 1.312(6) .
N31 C35 1.340(5) .
C31 C32 1.396(6) .
C32 C33 1.390(6) .
C33 C34 1.368(6) .
C33 C36 1.486(5) .
C34 C35 1.377(6) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.089 0.433 -0.044 1393 822 ' '
