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#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/97/2229779.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2229779
loop_
_publ_author_name
'Meng, Yan'
_publ_section_title
;
 Poly[μ-(5,5'-diazenediylditetrazolido)-dicaesium]
;
_journal_coeditor_code           NK2085
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m453
_journal_paper_doi               10.1107/S1600536811008312
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cs2 (C2 N10)]'
_chemical_formula_moiety         'C2 Cs2 N10'
_chemical_formula_sum            'C2 Cs2 N10'
_chemical_formula_weight         429.94
_chemical_name_systematic
;
Poly[μ-(5,5'-diazenediylditetrazolido)-dicaesium]
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.83(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.4393(9)
_cell_length_b                   8.7151(17)
_cell_length_c                   11.860(2)
_cell_measurement_reflns_used    1601
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.4413
_cell_volume                     457.83(15)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'φ and ω'
_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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4146
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    7.942
_exptl_absorpt_correction_T_max  0.6064
_exptl_absorpt_correction_T_min  0.1352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    3.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.4200
_exptl_crystal_size_mid          0.2600
_exptl_crystal_size_min          0.0700
_refine_diff_density_max         1.359
_refine_diff_density_min         -1.465
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0314
_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)+(0.0385P)²+0.5977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0817
_reflns_number_gt                747
_reflns_number_total             842
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nk2085.cif
_cod_data_source_block           I
_cod_original_cell_volume        457.82(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229779
_cod_database_fobs_code          2229779
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs Cs1 0.08959(8) 0.47092(5) 0.19017(3) 0.0345(2) Uani d . 1 . .
C C1 -0.2743(12) 0.3536(7) 0.4829(5) 0.0246(13) Uani d . 1 . .
N N1 -0.3813(11) 0.3517(6) 0.3756(4) 0.0320(12) Uani d . 1 . .
N N2 -0.5901(11) 0.2386(6) 0.3729(5) 0.0346(13) Uani d . 1 . .
N N3 -0.6023(13) 0.1805(6) 0.4744(5) 0.0389(14) Uani d . 1 . .
N N4 -0.4029(13) 0.2515(7) 0.5477(5) 0.0379(14) Uani d . 1 . .
N N5 -0.0545(11) 0.4536(6) 0.5334(5) 0.0293(12) Uani d . 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cs1 0.0288(3) 0.0391(3) 0.0354(3) -0.00007(16) 0.0014(2) 0.00540(17)
C1 0.022(3) 0.026(3) 0.026(3) 0.005(3) 0.001(2) -0.001(3)
N1 0.028(3) 0.035(3) 0.032(3) -0.004(2) -0.001(2) -0.007(3)
N2 0.026(3) 0.034(3) 0.043(3) -0.002(2) 0.001(2) -0.009(3)
N3 0.031(3) 0.029(3) 0.057(4) 0.003(2) 0.004(3) 0.008(3)
N4 0.031(3) 0.040(3) 0.042(3) 0.001(3) 0.001(3) 0.009(3)
N5 0.025(3) 0.032(3) 0.031(3) 0.002(2) 0.003(2) -0.003(2)
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Cs1 N3 1_655 4_665 94.82(14) ?
N2 Cs1 N2 1_655 2_455 149.65(5) ?
N3 Cs1 N2 4_665 2_455 115.02(14) ?
N3 Cs1 N1 4_665 1_655 94.53(14) ?
N2 Cs1 N1 2_455 1_655 145.48(14) ?
N2 Cs1 N4 1_655 4_565 102.85(14) ?
N3 Cs1 N4 4_665 4_565 70.05(14) ?
N2 Cs1 N4 2_455 4_565 83.47(14) ?
N2 Cs1 N1 1_655 . 68.00(13) ?
N3 Cs1 N1 4_665 . 135.48(14) ?
N2 Cs1 N1 2_455 . 85.81(13) ?
N4 Cs1 N1 4_565 . 74.28(13) ?
N2 Cs1 N2 1_655 2 108.58(7) ?
N3 Cs1 N2 4_665 2 77.69(14) ?
N2 Cs1 N2 2_455 2 84.36(13) ?
N4 Cs1 N2 4_565 2 136.31(13) ?
N1 Cs1 N2 . 2 146.00(14) ?
N1 C1 N4 . . 113.9(5) ?
N1 C1 N5 . . 127.4(6) ?
N4 C1 N5 . . 118.7(5) ?
C1 N1 N2 . . 103.4(5) ?
C1 N1 Cs1 . . 115.6(4) ?
N2 N1 Cs1 . . 132.6(4) ?
N3 N2 N1 . . 109.3(5) ?
N3 N2 Cs1 . 1_455 144.7(4) ?
N1 N2 Cs1 . 1_455 80.2(3) ?
N3 N2 Cs1 . 2_445 82.3(4) ?
N1 N2 Cs1 . 2_445 168.2(4) ?
N3 N2 Cs1 . 2_545 90.3(4) ?
N1 N2 Cs1 . 2_545 92.8(3) ?
N2 N3 N4 . . 110.4(5) ?
N2 N3 Cs1 . 4_466 157.3(4) ?
N4 N3 Cs1 . 4_466 88.4(4) ?
C1 N4 N3 . . 102.9(5) ?
C1 N4 Cs1 . 4_566 113.2(4) ?
N3 N4 Cs1 . 4_566 116.4(4) ?
N5 N5 C1 3_566 . 114.6(7) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cs1 N2 1_655 3.225(6) ?
Cs1 N3 4_665 3.260(6) ?
Cs1 N2 2_455 3.270(5) ?
Cs1 N4 4_565 3.301(6) ?
Cs1 N1 . 3.301(5) ?
Cs1 N2 2 3.341(5) ?
C1 N1 . 1.329(7) ?
C1 N4 . 1.329(8) ?
C1 N5 . 1.411(8) ?
N1 N2 . 1.352(7) ?
N2 N3 . 1.311(8) ?
N2 Cs1 1_455 3.225(6) ?
N2 Cs1 2_445 3.270(5) ?
N2 Cs1 2_545 3.341(5) ?
N3 N4 . 1.349(8) ?
N3 Cs1 4_466 3.260(6) ?
N4 Cs1 4_566 3.301(6) ?
N5 N5 3_566 1.252(10) ?
