#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:45:27 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180447 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/16/7211674.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_7211674
loop_
_publ_author_name
'Pramanik, Avijit'
'Majumdar, Subhojit'
'Das, Gopal'
_publ_section_title
;
 Aryl azo imidazoles assisted assembly of anion/anion--water through salt
 formation
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              250
_journal_paper_doi               10.1039/b912454c
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C9 H10 Cl I N4 O5'
_chemical_formula_weight         416.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.3470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.60440(10)
_cell_length_b                   8.8412(2)
_cell_length_c                   29.3023(6)
_cell_measurement_reflns_used    7085
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      2.69
_cell_volume                     1445.60(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.989
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            15694
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    2.426
_exptl_absorpt_correction_T_max  0.501
_exptl_absorpt_correction_T_min  0.389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       reactangular
_exptl_crystal_F_000             1101
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.177
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0555P)²+0.7526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1054
_reflns_number_gt                2712
_reflns_number_total             3537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b912454c.txt
_cod_data_source_block           salt3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-Scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P2(1)/n '
_cod_database_code               7211674
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
I1 I 1.19287(5) 0.19985(3) 0.228248(9) 0.07237(13) Uani 1 1 d .
Cl1 Cl 0.48367(16) 0.19049(9) 0.55762(3) 0.0619(2) Uani 1 1 d .
C1 C 0.9602(6) 0.2074(4) 0.28011(12) 0.0564(8) Uani 1 1 d .
C4 C 0.6950(6) 0.3494(4) 0.32307(13) 0.0617(8) Uani 1 1 d .
H4 H 0.6274 0.4411 0.3306 0.074 Uiso 1 1 calc R
C5 C 0.8593(7) 0.3450(4) 0.29137(14) 0.0636(8) Uani 1 1 d .
H5 H 0.9037 0.4337 0.2773 0.076 Uiso 1 1 calc R
C2 C 0.9004(7) 0.0761(4) 0.30189(13) 0.0699(9) Uani 1 1 d .
H2 H 0.9719 -0.0152 0.2951 0.084 Uiso 1 1 calc R
C3 C 0.7339(7) 0.0811(4) 0.33375(12) 0.0681(9) Uani 1 1 d .
H3 H 0.6923 -0.0072 0.3484 0.082 Uiso 1 1 calc R
C6 C 0.6292(6) 0.2165(4) 0.34395(11) 0.0541(7) Uani 1 1 d .
N1 N 0.4541(6) 0.2081(3) 0.37548(10) 0.0570(7) Uani 1 1 d .
C7 C 0.1750(6) 0.3168(4) 0.41180(11) 0.0543(7) Uani 1 1 d .
N3 N 0.3450(5) 0.3303(3) 0.38035(10) 0.0563(6) Uani 1 1 d .
C9 C -0.1178(6) 0.3849(4) 0.45198(12) 0.0611(8) Uani 1 1 d .
H9 H -0.2367 0.4426 0.4637 0.073 Uiso 1 1 calc R
C8 C -0.0592(7) 0.2400(5) 0.46314(14) 0.0656(9) Uani 1 1 d .
H8 H -0.1289 0.1797 0.4842 0.079 Uiso 1 1 calc R
N5 N 0.1214(6) 0.1996(3) 0.43755(11) 0.0610(7) Uani 1 1 d .
N4 N 0.0308(5) 0.4300(4) 0.42023(11) 0.0586(7) Uani 1 1 d .
O5 O 0.9964(7) 0.6935(3) 0.36871(12) 0.0809(8) Uani 1 1 d .
O2 O 0.7010(6) 0.1081(4) 0.55794(14) 0.1056(11) Uani 1 1 d .
O1 O 0.4760(8) 0.2541(6) 0.60199(15) 0.1332(15) Uani 1 1 d .
O3 O 0.4816(8) 0.3063(4) 0.52478(15) 0.1095(12) Uani 1 1 d .
O4 O 0.2811(6) 0.0985(4) 0.54941(15) 0.1188(13) Uani 1 1 d .
H1O H 1.130(18) 0.750(10) 0.394(3) 0.20(3) Uiso 1 1 d .
H3N H 0.194(7) 0.108(5) 0.4393(13) 0.068(10) Uiso 1 1 d .
H4N H 0.047(7) 0.512(5) 0.4085(14) 0.075(13) Uiso 1 1 d .
H5O H 0.852(11) 0.722(5) 0.3689(19) 0.138(17) Uiso 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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O4 Cl1 O3 110.6(2)
O4 Cl1 O2 112.7(2)
O3 Cl1 O2 109.3(2)
O4 Cl1 O1 107.1(3)
O3 Cl1 O1 109.8(3)
O2 Cl1 O1 107.2(3)
C2 C1 C5 120.2(3)
C2 C1 I1 120.2(3)
C5 C1 I1 119.6(3)
C5 C4 C6 119.8(3)
C4 C5 C1 119.9(3)
C1 C2 C3 119.6(3)
C6 C3 C2 120.2(3)
C3 C6 C4 120.2(3)
C3 C6 N1 115.6(3)
C4 C6 N1 124.2(3)
N3 N1 C6 113.9(3)
N4 C7 N5 108.0(3)
N4 C7 N3 121.7(3)
N5 C7 N3 130.3(3)
N1 N3 C7 111.8(3)
C8 C9 N4 106.9(3)
C9 C8 N5 106.9(4)
C7 N5 C8 109.0(3)
C7 N4 C9 109.1(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
I1 C1 2.094(4)
Cl1 O4 1.399(3)
Cl1 O3 1.404(3)
Cl1 O2 1.418(3)
Cl1 O1 1.421(4)
C1 C2 1.381(5)
C1 C5 1.394(5)
C4 C5 1.368(5)
C4 C6 1.391(5)
C2 C3 1.381(5)
C3 C6 1.378(5)
C6 N1 1.411(5)
N1 N3 1.256(4)
C7 N4 1.324(4)
C7 N5 1.332(5)
C7 N3 1.391(5)
C9 C8 1.355(5)
C9 N4 1.365(5)
C8 N5 1.362(5)
