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
chen, lizhuang; Ji, Qin; Pan, Qi-Jian; Cao, Xing-Xing; Xu, Guang-Cheng; CrystEngComm  (2017) –; doi:10.1039/C7CE00964J

data_7229054
_publ_section_title
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 Two Novel Metal-Organic Coordination Polymers Based on Ligand
 1,4-Diazabicyclo[2.2.2]octane N,N&#x2019;-dioxide with Phase Transition,
 Ferroelectric and Dielectric Properties
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_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00964J
_journal_year                    2017
_chemical_formula_sum            'C6 H14 Ag3 N5 O12'
_chemical_formula_weight         671.83
_chemical_name_systematic
;
 ?
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_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
;
2015-07-28 deposited with the CCDC.
2017-09-04 downloaded from the CCDC.
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_cell_angle_alpha                90.00
_cell_angle_beta                 90.202(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.011(3)
_cell_length_b                   16.630(7)
_cell_length_c                   11.630(5)
_cell_measurement_reflns_used    5879
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.45
_cell_volume                     1549.4(11)
_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      123(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0287
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5456
_diffrn_reflns_theta_full        25.59
_diffrn_reflns_theta_max         25.59
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.833
_exptl_absorpt_correction_T_max  0.7005
_exptl_absorpt_correction_T_min  0.5454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.880
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.042
_refine_diff_density_min         -1.536
_refine_diff_density_rms         0.234
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.17(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2356
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0790P)^2^+10.9052P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                2349
_reflns_number_total             2356
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce00964j2.cif
_cod_data_source_block           22222
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      'Cc   '
_cod_database_code               7229054