#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:02:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180488 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/57/7215783.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_7215783
loop_
_publ_author_name
'Yu, Tanlai'
'Shen, Junju'
'Fu, Yangbo'
'Fu, Yunlong'
_publ_section_title
;
 Solvent-cooperatively directed iodoargentate hybrids: Structures and
 optical properties
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              5280
_journal_paper_doi               10.1039/c3ce42579g
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C5 H13 Ag I2 N2'
_chemical_formula_weight         462.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8560(8)
_cell_length_b                   9.3709(9)
_cell_length_c                   12.7384(12)
_cell_measurement_temperature    298(2)
_cell_volume                     1057.14(17)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4723
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    7.690
_exptl_absorpt_correction_T_max  0.3084
_exptl_absorpt_correction_T_min  0.1011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.605
_refine_diff_density_min         -3.114
_refine_diff_density_rms         0.404
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.342
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         1096
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.332
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+75.9531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.1859
_reflns_number_gt                1088
_reflns_number_total             1096
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42579g2.cif
_cod_data_source_block           C5H13N2AgI2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7215779--7215785.cif.
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7215783
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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
Ag1 Ag 0.46608(12) 0.2500 0.37114(9) 0.0523(3) Uani 1 2 d S
I1 I 0.15909(8) 0.2500 0.30365(6) 0.03486(18) Uani 1 2 d S
I2 I 0.5000 0.0000 0.5000 0.0476(2) Uani 1 2 d S
N1 N 0.7222(11) 0.7500 0.3000(7) 0.041(3) Uani 1 2 d S
H1A H 0.6577 0.7500 0.2454 0.049 Uiso 1 2 calc SR
H1B H 0.6673 0.7500 0.3595 0.049 Uiso 1 2 calc SR
N2 N 1.0264(9) 0.7500 0.3789(7) 0.053(2) Uani 1 2 d SDU
C1 C 0.8124(11) 0.8761(11) 0.2964(7) 0.054(2) Uani 1 1 d U
H1C H 0.7476 0.9589 0.3045 0.065 Uiso 1 1 calc R
H1D H 0.8606 0.8826 0.2282 0.065 Uiso 1 1 calc R
C2 C 0.9328(11) 0.8784(10) 0.3813(7) 0.054(2) Uani 1 1 d U
H2A H 0.9964 0.9616 0.3718 0.065 Uiso 1 1 calc R
H2B H 0.8846 0.8861 0.4495 0.065 Uiso 1 1 calc R
C3 C 1.1437(12) 0.7058(16) 0.4538(9) 0.050(3) Uani 0.50 1 d PDU
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0472(5) 0.0565(6) 0.0533(5) 0.000 0.0034(5) 0.000
I1 0.0296(3) 0.0332(3) 0.0418(3) 0.000 -0.0055(3) 0.000
I2 0.0461(4) 0.0471(4) 0.0496(4) 0.0142(3) 0.0071(4) 0.0108(4)
N1 0.031(4) 0.064(6) 0.027(4) 0.000 0.007(4) 0.000
N2 0.040(4) 0.065(4) 0.053(4) 0.000 0.000(3) 0.000
C1 0.058(4) 0.057(4) 0.048(3) 0.005(3) 0.004(3) 0.006(3)
C2 0.058(4) 0.051(4) 0.052(3) -0.004(3) 0.007(3) -0.015(3)
C3 0.047(4) 0.053(5) 0.050(4) 0.001(4) -0.001(4) 0.004(4)
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'
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'
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
I1 Ag1 I1 109.96(4) 6_656 .
I1 Ag1 I2 112.90(3) 6_656 3_656
I1 Ag1 I2 105.76(3) . 3_656
I1 Ag1 I2 112.90(3) 6_656 .
I1 Ag1 I2 105.76(3) . .
I2 Ag1 I2 109.07(4) 3_656 .
Ag1 I1 Ag1 145.06(4) 6_556 .
Ag1 I2 Ag1 180.0 5_656 .
C1 N1 C1 111.8(10) . 7_575
C1 N1 H1A 109.3 . .
C1 N1 H1A 109.3 7_575 .
C1 N1 H1B 109.3 . .
C1 N1 H1B 109.3 7_575 .
H1A N1 H1B 107.9 . .
C2 N2 C2 110.8(9) 7_575 .
C2 N2 C3 128.2(8) 7_575 7_575
C2 N2 C3 98.9(7) . 7_575
C2 N2 C3 98.9(7) 7_575 .
C2 N2 C3 128.2(8) . .
C3 N2 C3 32.7(12) 7_575 .
N1 C1 C2 112.4(8) . .
N1 C1 H1C 109.1 . .
C2 C1 H1C 109.1 . .
N1 C1 H1D 109.1 . .
C2 C1 H1D 109.1 . .
H1C C1 H1D 107.9 . .
N2 C2 C1 111.8(8) . .
N2 C2 H2A 109.3 . .
C1 C2 H2A 109.3 . .
N2 C2 H2B 109.3 . .
C1 C2 H2B 109.3 . .
H2A C2 H2B 107.9 . .
C3 C3 N2 73.6(6) 7_575 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 I1 2.8069(13) 6_656
Ag1 I1 2.8514(13) .
Ag1 I2 2.8763(7) 3_656
Ag1 I2 2.8763(7) .
I1 Ag1 2.8069(13) 6_556
I2 Ag1 2.8763(7) 5_656
N1 C1 1.427(11) .
N1 C1 1.427(11) 7_575
N1 H1A 0.9000 .
N1 H1B 0.9000 .
N2 C2 1.461(11) 7_575
N2 C2 1.461(11) .
N2 C3 1.470(12) 7_575
N2 C3 1.470(12) .
C1 C2 1.520(14) .
C1 H1C 0.9700 .
C1 H1D 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C3 0.83(3) 7_575
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
N1 H1B I2 0.90 3.30 3.981(7) 134.4 3_656
N1 H1B I2 0.90 3.30 3.981(7) 134.4 1_565
N1 H1A N2 0.90 1.96 2.864(13) 176.9 6_556
