#------------------------------------------------------------------------------
#$Date: 2017-09-05 05:18:08 +0300 (Tue, 05 Sep 2017) $
#$Revision: 200158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/90/7229052.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_7229052
loop_
_publ_author_name
'chen, lizhuang'
'Ji, Qin'
'Pan, Qi-Jian'
'Cao, Xing-Xing'
'Xu, Guang-Cheng'
_publ_section_title
;
 Two Novel Metal-Organic Coordination Polymers Based on Ligand
 1,4-Diazabicyclo[2.2.2]octane N,N’-dioxide with Phase Transition,
 Ferroelectric and Dielectric Properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00964J
_journal_year                    2017
_chemical_formula_sum            'C6 H20 Ca Cl2 N2 O6'
_chemical_formula_weight         327.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-05-03 deposited with the CCDC.
2017-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.8232(3)
_cell_length_b                   8.8232(3)
_cell_length_c                   9.5989(4)
_cell_measurement_reflns_used    1854
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      3.27
_cell_volume                     747.26(5)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2940
_diffrn_reflns_theta_full        27.38
_diffrn_reflns_theta_max         27.38
_diffrn_reflns_theta_min         3.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  0.8449
_exptl_absorpt_correction_T_min  0.8085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         281
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.373
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0589
_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)+(0.0887P)²+2.3761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1613
_reflns_number_gt                264
_reflns_number_total             281
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce00964j2.cif
_cod_data_source_block           111_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/home/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      I4/mmm
_cod_database_code               7229052
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'-x, y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'x, -y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+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
Ca1 Ca 0.0000 0.0000 0.0000 0.0263(7) Uani 1 16 d S
Cl2 Cl 0.0000 0.5000 0.2500 0.0380(7) Uani 1 8 d S
O1 O 0.0000 0.2681(6) 0.0000 0.0638(19) Uani 1 4 d SU
H1A H 0.0635 0.3044 0.0740 0.077 Uiso 0.25 1 d PR
H1B H -0.1015 0.3044 0.0136 0.077 Uiso 0.25 1 d PR
O2 O 0.0000 0.0000 0.2268(7) 0.064(3) Uani 1 8 d SU
N1 N 0.0000 0.0000 0.3682(8) 0.041(2) Uani 1 8 d SU
C1A C 0.1204(9) 0.1204(9) 0.4196(11) 0.051(2) Uani 0.50 2 d SPU
H1AA H 0.0945 0.2197 0.3853 0.061 Uiso 0.25 1 d PR
H1AB H 0.2193 0.0949 0.3853 0.061 Uiso 0.25 1 d PR
C1B C 0.0000 -0.138(3) 0.419(2) 0.053(5) Uani 0.25 2 d SPU
H1BA H 0.0880 -0.1913 0.3864 0.064 Uiso 0.125 1 d PR
H1BB H -0.0880 -0.1913 0.3864 0.064 Uiso 0.125 1 d PR
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'
Ca Ca 0.2262 0.3064 '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
O2 Ca1 O2 180.0 . 17
O2 Ca1 O1 90.0 . .
O2 Ca1 O1 90.0 17 .
O2 Ca1 O1 90.0 . 18
O2 Ca1 O1 90.0 17 18
O1 Ca1 O1 90.0 . 18
O2 Ca1 O1 90.0 . 2
O2 Ca1 O1 90.0 17 2
O1 Ca1 O1 90.0 . 2
O1 Ca1 O1 180.0 18 2
O2 Ca1 O1 90.0 . 17
O2 Ca1 O1 90.0 17 17
O1 Ca1 O1 180.0 . 17
O1 Ca1 O1 90.0 18 17
O1 Ca1 O1 90.0 2 17
Ca1 O1 H1A 109.5 . .
Ca1 O1 H1B 109.5 . .
H1A O1 H1B 109.5 . .
N1 O2 Ca1 180.000(1) . .
C1B N1 C1B 136(2) . 3
C1B N1 C1B 82.0(7) . 2
C1B N1 C1B 82.0(7) 3 2
C1B N1 C1B 82.0(7) . 4
C1B N1 C1B 82.0(7) 3 4
C1B N1 C1B 136(2) 2 4
C1B N1 O2 111.9(11) . .
C1B N1 O2 111.9(11) 3 .
C1B N1 O2 111.9(11) 2 .
C1B N1 O2 111.9(11) 4 .
C1B N1 C1A 42.30(12) . 3
C1B N1 C1A 120.5(7) 3 3
C1B N1 C1A 120.5(7) 2 3
C1B N1 C1A 42.30(12) 4 3
O2 N1 C1A 108.2(5) . 3
C1B N1 C1A 120.5(7) . 2
C1B N1 C1A 42.30(12) 3 2
C1B N1 C1A 120.5(7) 2 2
C1B N1 C1A 42.30(12) 4 2
O2 N1 C1A 108.2(5) . 2
C1A N1 C1A 84.4(3) 3 2
C1B N1 C1A 42.30(12) . 4
C1B N1 C1A 120.5(7) 3 4
C1B N1 C1A 42.30(12) 2 4
C1B N1 C1A 120.5(7) 4 4
O2 N1 C1A 108.2(5) . 4
C1A N1 C1A 84.4(3) 3 4
C1A N1 C1A 143.7(9) 2 4
C1B N1 C1A 120.5(7) . .
C1B N1 C1A 42.30(12) 3 .
C1B N1 C1A 42.30(12) 2 .
C1B N1 C1A 120.5(7) 4 .
O2 N1 C1A 108.2(5) . .
C1A N1 C1A 143.7(9) 3 .
C1A N1 C1A 84.4(3) 2 .
C1A N1 C1A 84.4(3) 4 .
C1B C1A C1B 107(3) 3 2
C1B C1A C1A 90.2(15) 3 19_556
C1B C1A C1A 90.2(15) 2 19_556
C1B C1A N1 55.4(14) 3 .
C1B C1A N1 55.4(14) 2 .
C1A C1A N1 108.2(5) 19_556 .
C1B C1A C1B 99.6(18) 3 20_556
C1B C1A C1B 55.4(18) 2 20_556
C1A C1A C1B 34.8(5) 19_556 20_556
N1 C1A C1B 86.2(8) . 20_556
C1B C1A C1B 55.4(18) 3 17_556
C1B C1A C1B 99.6(18) 2 17_556
C1A C1A C1B 34.8(5) 19_556 17_556
N1 C1A C1B 86.2(8) . 17_556
C1B C1A C1B 54.5(13) 20_556 17_556
C1B C1A H1AA 68.4 3 .
C1B C1A H1AA 158.9 2 .
C1A C1A H1AA 110.0 19_556 .
N1 C1A H1AA 110.2 . .
C1B C1A H1AA 144.4 20_556 .
C1B C1A H1AA 94.1 17_556 .
C1B C1A H1AB 158.9 3 .
C1B C1A H1AB 68.5 2 .
C1A C1A H1AB 110.1 19_556 .
N1 C1A H1AB 110.3 . .
C1B C1A H1AB 94.2 20_556 .
C1B C1A H1AB 144.5 17_556 .
H1AA C1A H1AB 108.2 . .
C1A C1B C1A 163(3) 4 3
C1A C1B N1 82.3(14) 4 .
C1A C1B N1 82.3(14) 3 .
C1A C1B C1B 89.8(15) 4 19_556
C1A C1B C1B 89.8(15) 3 19_556
N1 C1B C1B 111.9(11) . 19_556
C1A C1B C1B 36.6(14) 4 2
C1A C1B C1B 126.6(14) 3 2
N1 C1B C1B 49.0(4) . 2
C1B C1B C1B 90.0 19_556 2
C1A C1B C1B 126.6(14) 4 4
C1A C1B C1B 36.6(14) 3 4
N1 C1B C1B 49.0(4) . 4
C1B C1B C1B 89.999(1) 19_556 4
C1B C1B C1B 90.000(4) 2 4
C1A C1B C1A 55.1(13) 4 18_556
C1A C1B C1A 122.9(18) 3 18_556
N1 C1B C1A 103.2(12) . 18_556
C1B C1B C1A 34.8(5) 19_556 18_556
C1B C1B C1A 62.8(6) 2 18_556
C1B C1B C1A 109.9(7) 4 18_556
C1A C1B C1A 122.9(18) 4 17_556
C1A C1B C1A 55.1(13) 3 17_556
N1 C1B C1A 103.2(12) . 17_556
C1B C1B C1A 34.8(5) 19_556 17_556
C1B C1B C1A 109.9(7) 2 17_556
C1B C1B C1A 62.8(6) 4 17_556
C1A C1B C1A 68.7(9) 18_556 17_556
C1A C1B H1BA 43.3 4 .
C1A C1B H1BA 150.7 3 .
N1 C1B H1BA 109.3 . .
C1B C1B H1BA 109.2 19_556 .
C1B C1B H1BA 76.9 2 .
C1B C1B H1BA 156.5 4 .
C1A C1B H1BA 81.6 18_556 .
C1A C1B H1BA 140.0 17_556 .
C1A C1B H1BB 150.7 4 .
C1A C1B H1BB 43.3 3 .
N1 C1B H1BB 109.3 . .
C1B C1B H1BB 109.2 19_556 .
C1B C1B H1BB 156.5 2 .
C1B C1B H1BB 76.9 4 .
C1A C1B H1BB 140.0 18_556 .
C1A C1B H1BB 81.6 17_556 .
H1BA C1B H1BB 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O2 2.177(7) .
Ca1 O2 2.177(7) 17
Ca1 O1 2.366(6) .
Ca1 O1 2.366(6) 18
Ca1 O1 2.366(6) 2
Ca1 O1 2.366(6) 17
O1 H1A 0.9600 .
O1 H1B 0.9600 .
O2 N1 1.358(9) .
N1 C1B 1.31(2) .
N1 C1B 1.31(2) 3
N1 C1B 1.31(2) 2
N1 C1B 1.31(2) 4
N1 C1A 1.581(11) 3
N1 C1A 1.581(11) 2
N1 C1A 1.581(11) 4
N1 C1A 1.581(11) .
C1A C1B 1.074(7) 3
C1A C1B 1.074(7) 2
C1A C1A 1.54(2) 19_556
C1A C1B 1.88(2) 20_556
C1A C1B 1.88(2) 17_556
C1A H1AA 0.9633 .
C1A H1AB 0.9591 .
C1B C1A 1.074(7) 4
C1B C1A 1.074(7) 3
C1B C1B 1.55(5) 19_556
C1B C1B 1.72(3) 2
C1B C1B 1.72(3) 4
C1B C1A 1.88(2) 18_556
C1B C1A 1.88(2) 17_556
C1B H1BA 0.9600 .
C1B H1BB 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 Ca1 O2 N1 0.0 17 .
O1 Ca1 O2 N1 0(100) . .
O1 Ca1 O2 N1 0(100) 18 .
O1 Ca1 O2 N1 0(100) 2 .
O1 Ca1 O2 N1 0(100) 17 .
Ca1 O2 N1 C1B 0(100) . .
Ca1 O2 N1 C1B 0(100) . 3
Ca1 O2 N1 C1B 0(100) . 2
Ca1 O2 N1 C1B 0(100) . 4
Ca1 O2 N1 C1A 0(100) . 3
Ca1 O2 N1 C1A 0(100) . 2
Ca1 O2 N1 C1A 0(100) . 4
Ca1 O2 N1 C1A 0.0 . .
C1B N1 C1A C1B -127(3) . 3
C1B N1 C1A C1B -154(3) 2 3
C1B N1 C1A C1B -27.6(9) 4 3
O2 N1 C1A C1B 102.8(16) . 3
C1A N1 C1A C1B -77.2(16) 3 3
C1A N1 C1A C1B -4.5(18) 2 3
C1A N1 C1A C1B -149.9(16) 4 3
C1B N1 C1A C1B 27.6(9) . 2
C1B N1 C1A C1B 154(3) 3 2
C1B N1 C1A C1B 127(3) 4 2
O2 N1 C1A C1B -102.8(16) . 2
C1A N1 C1A C1B 77.2(16) 3 2
C1A N1 C1A C1B 149.9(16) 2 2
C1A N1 C1A C1B 4.5(18) 4 2
C1B N1 C1A C1A -49.6(10) . 19_556
C1B N1 C1A C1A 77.2(16) 3 19_556
C1B N1 C1A C1A -77.2(16) 2 19_556
C1B N1 C1A C1A 49.6(10) 4 19_556
O2 N1 C1A C1A 180.0 . 19_556
C1A N1 C1A C1A 0.0 3 19_556
C1A N1 C1A C1A 72.7(4) 2 19_556
C1A N1 C1A C1A -72.7(4) 4 19_556
C1B N1 C1A C1B -22.3(13) . 20_556
C1B N1 C1A C1B 104.5(17) 3 20_556
C1B N1 C1A C1B -49.9(18) 2 20_556
C1B N1 C1A C1B 76.9(11) 4 20_556
O2 N1 C1A C1B -152.7(6) . 20_556
C1A N1 C1A C1B 27.3(6) 3 20_556
C1A N1 C1A C1B 100.0(7) 2 20_556
C1A N1 C1A C1B -45.4(8) 4 20_556
C1B N1 C1A C1B -76.9(11) . 17_556
C1B N1 C1A C1B 49.9(18) 3 17_556
C1B N1 C1A C1B -104.5(17) 2 17_556
C1B N1 C1A C1B 22.3(13) 4 17_556
O2 N1 C1A C1B 152.7(6) . 17_556
C1A N1 C1A C1B -27.3(6) 3 17_556
C1A N1 C1A C1B 45.4(8) 2 17_556
C1A N1 C1A C1B -100.0(7) 4 17_556
C1B N1 C1B C1A -86.7(13) 3 4
C1B N1 C1B C1A -17(2) 2 4
C1B N1 C1B C1A -156.3(7) 4 4
O2 N1 C1B C1A 93.3(13) . 4
C1A N1 C1B C1A -173(3) 3 4
C1A N1 C1B C1A -137.9(12) 2 4
C1A N1 C1B C1A -35.4(17) . 4
C1B N1 C1B C1A 86.7(13) 3 3
C1B N1 C1B C1A 156.3(7) 2 3
C1B N1 C1B C1A 17(2) 4 3
O2 N1 C1B C1A -93.3(13) . 3
C1A N1 C1B C1A 35.4(17) 2 3
C1A N1 C1B C1A 173(3) 4 3
C1A N1 C1B C1A 137.9(12) . 3
C1B N1 C1B C1B 0.000(3) 3 19_556
C1B N1 C1B C1B 69.6(9) 2 19_556
C1B N1 C1B C1B -69.6(9) 4 19_556
O2 N1 C1B C1B 180.000(2) . 19_556
C1A N1 C1B C1B -86.7(13) 3 19_556
C1A N1 C1B C1B -51.2(6) 2 19_556
C1A N1 C1B C1B 86.7(13) 4 19_556
C1A N1 C1B C1B 51.2(6) . 19_556
C1B N1 C1B C1B -69.6(9) 3 2
C1B N1 C1B C1B -139.1(17) 4 2
O2 N1 C1B C1B 110.4(9) . 2
C1A N1 C1B C1B -156.3(7) 3 2
C1A N1 C1B C1B -120.8(14) 2 2
C1A N1 C1B C1B 17(2) 4 2
C1A N1 C1B C1B -18.3(5) . 2
C1B N1 C1B C1B 69.6(9) 3 4
C1B N1 C1B C1B 139.1(17) 2 4
O2 N1 C1B C1B -110.4(9) . 4
C1A N1 C1B C1B -17(2) 3 4
C1A N1 C1B C1B 18.3(5) 2 4
C1A N1 C1B C1B 156.3(7) 4 4
C1A N1 C1B C1B 120.8(14) . 4
C1B N1 C1B C1A -35.4(6) 3 18_556
C1B N1 C1B C1A 34.2(14) 2 18_556
C1B N1 C1B C1A -105.0(5) 4 18_556
O2 N1 C1B C1A 144.6(6) . 18_556
C1A N1 C1B C1A -122.1(18) 3 18_556
C1A N1 C1B C1A -86.6(5) 2 18_556
C1A N1 C1B C1A 51.3(10) 4 18_556
C1A N1 C1B C1A 15.8(11) . 18_556
C1B N1 C1B C1A 35.4(6) 3 17_556
C1B N1 C1B C1A 105.0(5) 2 17_556
C1B N1 C1B C1A -34.2(14) 4 17_556
O2 N1 C1B C1A -144.6(6) . 17_556
C1A N1 C1B C1A -51.3(10) 3 17_556
C1A N1 C1B C1A -15.8(11) 2 17_556
C1A N1 C1B C1A 122.1(18) 4 17_556
C1A N1 C1B C1A 86.6(5) . 17_556
