#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:04:14 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179774 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/70/7007099.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_7007099
loop_
_publ_author_name
'Fang, Qian-Rong'
'Zhu, Guang-Shan'
'Xue, Ming'
'Sun, Jin-Yu'
'Qiu, Shi-Lun'
_publ_section_title
;
 Porous coordination polymers with zeolite topologies constructed from
 4-connected building units.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2399
_journal_page_last               2402
_journal_paper_doi               10.1039/b517400g
_journal_year                    2006
_chemical_formula_moiety         'C11 H19 Cd Cl0 N O8'
_chemical_formula_sum            'C11 H19 Cd Cl0 N O8'
_chemical_formula_weight         405.67
_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                 107.9300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1355(6)
_cell_length_b                   15.4673(9)
_cell_length_c                   9.1740(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1368.35(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6940
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.636
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2406
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0948P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                2382
_reflns_number_total             2406
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b517400g.txt
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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_sg_symbol_H-M      P2(1)/c
_cod_database_code               7007099
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.762714(15) 1.210804(10) -0.105863(16) 0.02133(15) Uani 1 1 d . . .
O1 O 0.7238(2) 1.05928(13) -0.1404(2) 0.0395(5) Uani 1 1 d . . .
O2 O 0.8501(2) 1.09772(12) 0.0898(2) 0.0402(5) Uani 1 1 d . . .
O3 O 1.17124(19) 0.80259(12) 0.3219(2) 0.0288(4) Uani 1 1 d . . .
O4 O 1.0472(2) 0.78660(10) 0.4792(2) 0.0309(5) Uani 1 1 d . . .
O5 O 0.51792(18) 0.81984(15) 0.27693(19) 0.0367(4) Uani 1 1 d . . .
O6 O 0.4309(2) 0.78047(11) 0.0361(2) 0.0320(4) Uani 1 1 d . . .
O7 O 0.66916(18) 1.34348(12) -0.23968(19) 0.0334(4) Uani 1 1 d . . .
H1O7 H 0.6304 1.3931 -0.2418 0.040 Uiso 1 1 d . . .
H2O7 H 0.7005 1.3422 -0.3159 0.040 Uiso 1 1 d . . .
O8 O 0.0944(2) 0.11179(17) 0.3498(3) 0.0539(6) Uani 1 1 d . . .
H1O8 H 0.0394 0.1221 0.2607 0.065 Uiso 1 1 d . . .
H2O8 H 0.0510 0.1256 0.4137 0.065 Uiso 1 1 d . . .
C1 C 0.7927(2) 1.04048(14) -0.0054(3) 0.0258(5) Uani 1 1 d . . .
C2 C 0.8025(2) 0.94586(15) 0.0411(3) 0.0251(5) Uani 1 1 d . . .
H2A H 0.8125 0.9114 -0.0445 0.030 Uiso 1 1 calc R . .
C3 C 0.9258(2) 0.92607(17) 0.1825(3) 0.0261(5) Uani 1 1 d . . .
H3A H 0.9191 0.9601 0.2688 0.031 Uiso 1 1 calc R . .
H3B H 1.0116 0.9412 0.1628 0.031 Uiso 1 1 calc R . .
C4 C 0.9257(2) 0.82947(14) 0.2202(2) 0.0243(5) Uani 1 1 d . . .
H4A H 0.9264 0.7973 0.1284 0.029 Uiso 1 1 calc R . .
C5 C 0.7918(2) 0.80587(17) 0.2548(3) 0.0264(5) Uani 1 1 d . . .
H5A H 0.7932 0.7450 0.2807 0.032 Uiso 1 1 calc R . .
H5B H 0.7854 0.8390 0.3422 0.032 Uiso 1 1 calc R . .
C6 C 0.6664(2) 0.82465(15) 0.1169(2) 0.0248(5) Uani 1 1 d . . .
H6A H 0.6712 0.7880 0.0315 0.030 Uiso 1 1 calc R . .
C7 C 0.6654(2) 0.92017(15) 0.0684(3) 0.0259(5) Uani 1 1 d . . .
H7A H 0.5894 0.9295 -0.0248 0.031 Uiso 1 1 calc R . .
H7B H 0.6503 0.9567 0.1477 0.031 Uiso 1 1 calc R . .
C8 C 1.0560(3) 0.80505(15) 0.3474(3) 0.0229(5) Uani 1 1 d . . .
C9 C 0.5298(2) 0.80751(15) 0.1476(3) 0.0231(5) Uani 1 1 d . . .
C10 C 0.4166(3) 0.0707(2) 0.4216(4) 0.0434(7) Uani 1 1 d . . .
H10A H 0.4106 0.0608 0.3154 0.052 Uiso 1 1 calc R . .
H10B H 0.3641 0.1225 0.4265 0.052 Uiso 1 1 calc R . .
C11 C 0.6443(3) 0.00568(18) 0.5183(3) 0.0365(6) Uani 1 1 d . . .
H11A H 0.7388 0.0151 0.5831 0.044 Uiso 1 1 calc R . .
H11B H 0.6470 -0.0071 0.4158 0.044 Uiso 1 1 calc R . .
N1 N 0.5646(2) 0.08325(15) 0.5147(3) 0.0363(5) Uani 1 1 d . . .
H1A H 0.6013 0.1267 0.4744 0.044 Uiso 1 1 calc R . .
H1B H 0.5691 0.0981 0.6109 0.044 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
_geom_angle_publ_flag
O6 Cd1 O4 120.39(7) 3_675 2_755 ?
O6 Cd1 O3 139.99(7) 3_675 3_775 ?
O4 Cd1 O3 93.56(7) 2_755 3_775 ?
O6 Cd1 O1 88.49(7) 3_675 . ?
O4 Cd1 O1 131.47(7) 2_755 . ?
O3 Cd1 O1 82.88(7) 3_775 . ?
O6 Cd1 O7 81.60(6) 3_675 . ?
O4 Cd1 O7 87.69(6) 2_755 . ?
O3 Cd1 O7 79.14(6) 3_775 . ?
O1 Cd1 O7 137.83(7) . . ?
O6 Cd1 O2 89.13(7) 3_675 . ?
O4 Cd1 O2 86.28(7) 2_755 . ?
O3 Cd1 O2 115.51(7) 3_775 . ?
O1 Cd1 O2 53.62(6) . . ?
O7 Cd1 O2 164.47(6) . . ?
C1 O1 Cd1 94.44(16) . . ?
C1 O2 Cd1 90.49(15) . . ?
C8 O3 Cd1 134.32(16) . 3_775 ?
C8 O4 Cd1 107.96(16) . 2_745 ?
C9 O6 Cd1 107.11(16) . 3_675 ?
Cd1 O7 H1O7 150.5 . . ?
Cd1 O7 H2O7 102.1 . . ?
H1O7 O7 H2O7 106.6 . . ?
H1O8 O8 H2O8 106.6 . . ?
O2 C1 O1 121.4(2) . . ?
O2 C1 C2 120.6(2) . . ?
O1 C1 C2 118.0(2) . . ?
C1 C2 C3 113.36(19) . . ?
C1 C2 C7 108.10(18) . . ?
C3 C2 C7 110.70(19) . . ?
C1 C2 H2A 108.2 . . ?
C3 C2 H2A 108.2 . . ?
C7 C2 H2A 108.2 . . ?
C2 C3 C4 109.20(19) . . ?
C2 C3 H3A 109.8 . . ?
C4 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
C4 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?
C8 C4 C5 113.49(19) . . ?
C8 C4 C3 110.79(18) . . ?
C5 C4 C3 109.97(19) . . ?
C8 C4 H4A 107.4 . . ?
C5 C4 H4A 107.4 . . ?
C3 C4 H4A 107.4 . . ?
C6 C5 C4 110.47(19) . . ?
C6 C5 H5A 109.6 . . ?
C4 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C9 C6 C5 112.92(18) . . ?
C9 C6 C7 107.20(18) . . ?
C5 C6 C7 110.64(19) . . ?
C9 C6 H6A 108.7 . . ?
C5 C6 H6A 108.7 . . ?
C7 C6 H6A 108.7 . . ?
C2 C7 C6 111.65(19) . . ?
C2 C7 H7A 109.3 . . ?
C6 C7 H7A 109.3 . . ?
C2 C7 H7B 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
O3 C8 O4 120.7(2) . . ?
O3 C8 C4 120.1(2) . . ?
O4 C8 C4 119.2(2) . . ?
O5 C9 O6 122.6(2) . . ?
O5 C9 C6 120.7(2) . . ?
O6 C9 C6 116.7(2) . . ?
N1 C10 C11 110.1(2) . 3_656 ?
N1 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 3_656 . ?
N1 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 3_656 . ?
H10A C10 H10B 108.2 . . ?
N1 C11 C10 111.7(2) . 3_656 ?
N1 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 3_656 . ?
N1 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 3_656 . ?
H11A C11 H11B 107.9 . . ?
C11 N1 C10 111.3(2) . . ?
C11 N1 H1A 109.4 . . ?
C10 N1 H1A 109.4 . . ?
C11 N1 H1B 109.4 . . ?
C10 N1 H1B 109.4 . . ?
H1A N1 H1B 108.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O6 2.248(2) 3_675 ?
Cd1 O4 2.2492(18) 2_755 ?
Cd1 O3 2.2880(18) 3_775 ?
Cd1 O1 2.382(2) . ?
Cd1 O7 2.4291(17) . ?
Cd1 O2 2.4669(18) . ?
O1 C1 1.255(3) . ?
O2 C1 1.254(3) . ?
O3 C8 1.261(3) . ?
O3 Cd1 2.2880(18) 3_775 ?
O4 C8 1.272(3) . ?
O4 Cd1 2.2492(18) 2_745 ?
O5 C9 1.244(3) . ?
O6 C9 1.262(3) . ?
O6 Cd1 2.248(2) 3_675 ?
O7 H1O7 0.86 . ?
O7 H2O7 0.85 . ?
O8 H1O8 0.85 . ?
O8 H2O8 0.86 . ?
C1 C2 1.519(3) . ?
C2 C3 1.530(3) . ?
C2 C7 1.538(3) . ?
C2 H2A 0.9800 . ?
C3 C4 1.534(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C8 1.517(3) . ?
C4 C5 1.530(3) . ?
C4 H4A 0.9800 . ?
C5 C6 1.520(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C9 1.518(3) . ?
C6 C7 1.542(3) . ?
C6 H6A 0.9800 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C10 N1 1.493(4) . ?
C10 C11 1.514(4) 3_656 ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N1 1.441(4) . ?
C11 C10 1.513(4) 3_656 ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H2O7 O2 0.85 2.17 2.899(3) 143.0 4_585
O7 H2O7 O6 0.85 2.26 2.771(3) 118.5 2_654
O7 H2O7 O3 0.85 2.60 3.007(3) 110.6 3_775
O8 H1O8 O2 0.85 2.11 2.869(3) 149.3 1_445
O8 H2O8 O4 0.86 2.10 2.894(3) 153.4 3_666
N1 H1A O7 0.90 2.32 3.061(3) 139.8 4_576
N1 H1A O6 0.90 2.40 3.088(3) 133.5 2_645
N1 H1A O3 0.90 2.71 3.172(3) 112.9 3_766
N1 H1B O5 0.90 2.00 2.755(3) 140.3 3_666
N1 H1B O1 0.90 2.41 3.100(3) 133.3 1_546
