#------------------------------------------------------------------------------
#$Date: 2016-02-05 00:14:48 +0200 (Fri, 05 Feb 2016) $
#$Revision: 175943 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/33/7223338.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_7223338
loop_
_publ_author_name
'Liu, Liyang'
'Wen, Tian'
'Fu, Wen-Qiang'
'Liu, Min'
'Chen, Shumei'
'Zhang, Jian'
_publ_section_title
;
 Structure-dependent mechanochromism of two Ag(i) imidazolate chains
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              218
_journal_paper_doi               10.1039/C5CE01852H
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C8 H7 Ag N2'
_chemical_formula_sum            'C8 H7 Ag N2'
_chemical_formula_weight         239.03
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-09-01
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_audit_update_record
;
2015-09-16 deposited with the CCDC.
2015-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.2337(11)
_cell_length_b                   9.5487(8)
_cell_length_c                   13.0666(13)
_cell_measurement_reflns_used    2797
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4895
_cell_measurement_theta_min      2.2804
_cell_volume                     1526.4(2)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_laue_measured_fraction_full 0.993
_diffrn_reflns_laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10798
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.468
_diffrn_reflns_theta_min         3.123
_exptl_absorpt_coefficient_mu    2.566
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9274
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear whitish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whitish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.080
_exptl_crystal_description       prism
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0142P)²+2.3191P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0597
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1495
_reflns_number_total             1721
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce01852h2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7223338--7223339.cif.
;
_cod_database_code               7223338
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ag1 Ag 0.15412(2) 0.25927(2) 0.00419(2) 0.03766(10) Uani 1 1 d . .
N1 N -0.00282(19) 0.2039(3) -0.0402(2) 0.0316(6) Uani 1 1 d . .
N3 N -0.1856(2) 0.1843(3) -0.0381(2) 0.0343(6) Uani 1 1 d . .
C1 C -0.1456(2) 0.0858(3) -0.1054(2) 0.0326(7) Uani 1 1 d . .
C2 C -0.0976(2) 0.2509(3) -0.0018(2) 0.0307(6) Uani 1 1 d . .
C3 C -0.1036(3) 0.3657(4) 0.0743(3) 0.0488(10) Uani 1 1 d . .
H3A H -0.1397 0.3327 0.1349 0.073 Uiso 1 1 calc R U
H3B H -0.1438 0.4428 0.0460 0.073 Uiso 1 1 calc R U
H3C H -0.0310 0.3959 0.0914 0.073 Uiso 1 1 calc R U
C4 C -0.0313(2) 0.0977(3) -0.1067(2) 0.0299(6) Uani 1 1 d . .
C5 C -0.1337(4) -0.1020(4) -0.2239(3) 0.0559(11) Uani 1 1 d . .
H5 H -0.1666 -0.1709 -0.2636 0.067 Uiso 1 1 calc R U
C6 C -0.0200(4) -0.0886(4) -0.2255(3) 0.0535(10) Uani 1 1 d . .
H6 H 0.0211 -0.1477 -0.2670 0.064 Uiso 1 1 calc R U
C8 C 0.0320(3) 0.0101(4) -0.1672(3) 0.0429(8) Uani 1 1 d . .
H8 H 0.1077 0.0181 -0.1681 0.051 Uiso 1 1 calc R U
C9 C -0.1984(3) -0.0150(4) -0.1647(3) 0.0461(9) Uani 1 1 d . .
H9 H -0.2741 -0.0234 -0.1644 0.055 Uiso 1 1 calc R U
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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_3
N1 Ag1 N3 176.05(11) 3
C2 N1 Ag1 127.6(2) .
C2 N1 C4 105.3(2) .
C4 N1 Ag1 126.7(2) .
C1 N3 Ag1 130.4(2) 3_455
C2 N3 Ag1 124.0(2) 3_455
C2 N3 C1 105.4(2) .
N3 C1 C4 107.9(3) .
N3 C1 C9 131.4(3) .
C9 C1 C4 120.8(3) .
N1 C2 C3 122.8(3) .
N3 C2 N1 113.8(3) .
N3 C2 C3 123.4(3) .
C2 C3 H3A 109.5 .
C2 C3 H3B 109.5 .
C2 C3 H3C 109.5 .
H3A C3 H3B 109.5 .
H3A C3 H3C 109.5 .
H3B C3 H3C 109.5 .
N1 C4 C1 107.7(3) .
N1 C4 C8 131.4(3) .
C8 C4 C1 120.9(3) .
C6 C5 H5 119.2 .
C9 C5 H5 119.2 .
C9 C5 C6 121.5(4) .
C5 C6 H6 119.4 .
C8 C6 C5 121.2(4) .
C8 C6 H6 119.4 .
C4 C8 H8 120.9 .
C6 C8 C4 118.2(3) .
C6 C8 H8 120.9 .
C1 C9 H9 121.3 .
C5 C9 C1 117.4(3) .
C5 C9 H9 121.3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.074(2) .
Ag1 N3 2.081(2) 3
N1 C2 1.341(4) .
N1 C4 1.380(4) .
N3 Ag1 2.081(2) 3_455
N3 C1 1.377(4) .
N3 C2 1.337(4) .
C1 C4 1.403(4) .
C1 C9 1.394(5) .
C2 C3 1.482(5) .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 C8 1.387(4) .
C5 H5 0.9300 .
C5 C6 1.397(6) .
C5 C9 1.385(6) .
C6 H6 0.9300 .
C6 C8 1.368(5) .
C8 H8 0.9300 .
C9 H9 0.9300 .
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
Ag1 N1 C2 N3 -172.8(2) .
Ag1 N1 C2 C3 6.8(5) .
Ag1 N1 C4 C1 172.9(2) .
Ag1 N1 C4 C8 -6.4(5) .
Ag1 N3 C1 C4 174.5(2) 3_455
Ag1 N3 C1 C9 -6.5(5) 3_455
Ag1 N3 C2 N1 -174.9(2) 3_455
Ag1 N3 C2 C3 5.5(5) 3_455
N1 C4 C8 C6 179.2(3) .
N3 C1 C4 N1 -0.1(3) .
N3 C1 C4 C8 179.3(3) .
N3 C1 C9 C5 -178.6(3) .
C1 N3 C2 N1 0.1(4) .
C1 N3 C2 C3 -179.5(3) .
C1 C4 C8 C6 -0.1(5) .
C2 N1 C4 C1 0.2(3) .
C2 N1 C4 C8 -179.2(3) .
C2 N3 C1 C4 0.0(3) .
C2 N3 C1 C9 178.9(3) .
C4 N1 C2 N3 -0.2(4) .
C4 N1 C2 C3 179.4(3) .
C4 C1 C9 C5 0.2(5) .
C5 C6 C8 C4 -0.5(6) .
C6 C5 C9 C1 -0.8(6) .
C9 C1 C4 N1 -179.2(3) .
C9 C1 C4 C8 0.2(5) .
C9 C5 C6 C8 1.0(6) .
