#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:35:07 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263729 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/22/7242243.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_7242243
loop_
_publ_author_name
'Cheng, Fu-Hung'
'Liu, Yu-Hsiang'
'Lee, Wei-Te'
'Hu, Ji-Hong'
'Hu, Hui-Ling'
'Mahat Chhetri, Pradhumna'
'Chen, Jhy-Der'
_publ_section_title
;
 Silver(i) coordination polymers based on halogenated cyanoformamidine:
 roles of oxyanions and halogen atoms in the structural diversity
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1961
_journal_page_last               1968
_journal_paper_doi               10.1039/D1CE00025J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C8 H6 Ag F N4 O3'
_chemical_formula_weight         333.04
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-07-02 deposited with the CCDC.	2021-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                97.342(3)
_cell_angle_beta                 94.485(3)
_cell_angle_gamma                98.505(3)
_cell_formula_units_Z            2
_cell_length_a                   3.7261(2)
_cell_length_b                   7.1007(4)
_cell_length_c                   19.4928(11)
_cell_measurement_reflns_used    6152
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.93
_cell_volume                     503.40(5)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9036
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.454
_diffrn_reflns_theta_min         2.117
_exptl_absorpt_coefficient_mu    2.020
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.197
_exptl_crystal_description       Column
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.514
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0590P)²+0.3868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1038
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2094
_reflns_number_total             2505
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00025j2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi_scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7242241--7242246.cif.
;
_cod_database_code               7242243
_shelx_shelxl_version_number     2014/7
_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. 
;
_shelx_estimated_absorpt_t_min   0.499
_shelx_estimated_absorpt_t_max   0.688
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag 0.83131(8) 0.85521(5) 0.55576(2) 0.04915(14) Uani 1 1 d . . . . .
F F 0.6798(9) 0.2552(5) -0.00157(13) 0.0699(8) Uani 1 1 d . . . . .
O1 O 1.4111(9) 0.8898(4) 0.66116(16) 0.0510(7) Uani 1 1 d . . . . .
O2 O 1.4801(10) 1.1504(5) 0.73538(17) 0.0614(8) Uani 1 1 d . . . . .
O3 O 1.1566(9) 1.1272(4) 0.63727(16) 0.0526(7) Uani 1 1 d . . . . .
N1 N 1.2692(9) 0.7447(5) 0.48618(15) 0.0411(7) Uani 1 1 d . . . . .
N2 N 1.2624(8) 0.4826(4) 0.39002(15) 0.0358(6) Uani 1 1 d . . . . .
N3 N 1.1796(8) 0.3561(4) 0.27590(14) 0.0303(6) Uani 1 1 d . . . . .
H3A H 1.2961 0.2678 0.2880 0.036 Uiso 1 1 calc R U . . .
N4 N 1.3542(8) 1.0586(4) 0.67914(15) 0.0324(6) Uani 1 1 d . . . . .
C1 C 1.2540(9) 0.6274(5) 0.43872(16) 0.0315(7) Uani 1 1 d . . . . .
C2 C 1.1439(9) 0.4931(5) 0.32516(17) 0.0295(6) Uani 1 1 d . . . . .
H2B H 1.0359 0.5973 0.3147 0.035 Uiso 1 1 calc R U . . .
C3 C 1.0477(8) 0.3366(5) 0.20470(16) 0.0287(6) Uani 1 1 d . . . . .
C4 C 1.0359(10) 0.1595(5) 0.16523(18) 0.0370(7) Uani 1 1 d . . . . .
H4A H 1.1108 0.0587 0.1857 0.044 Uiso 1 1 calc R U . . .
C5 C 0.9129(11) 0.1317(6) 0.09533(19) 0.0451(9) Uani 1 1 d . . . . .
H5A H 0.9058 0.0133 0.0682 0.054 Uiso 1 1 calc R U . . .
C6 C 0.8020(11) 0.2823(7) 0.06702(18) 0.0439(9) Uani 1 1 d . . . . .
C7 C 0.8102(10) 0.4587(6) 0.1047(2) 0.0416(8) Uani 1 1 d . . . . .
H7A H 0.7309 0.5578 0.0837 0.050 Uiso 1 1 calc R U . . .
C8 C 0.9380(10) 0.4884(5) 0.17445(18) 0.0362(7) Uani 1 1 d . . . . .
H8A H 0.9502 0.6085 0.2008 0.043 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'
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'
F F 0.0171 0.0103 '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'
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
_geom_angle_publ_flag
N1 Ag N1 103.80(11) . 1_455 ?
N1 Ag O3 106.12(11) . . ?
N1 Ag O3 142.39(10) 1_455 . ?
N1 Ag Ag 63.18(8) . 2_776 ?
N1 Ag Ag 94.30(8) 1_455 2_776 ?
O3 Ag Ag 79.60(7) . 2_776 ?
N4 O3 Ag 106.3(2) . . ?
C1 N1 Ag 133.8(3) . . ?
C1 N1 Ag 119.9(3) . 1_655 ?
Ag N1 Ag 103.80(11) . 1_655 ?
C1 N2 C2 119.5(3) . . ?
C2 N3 C3 127.3(3) . . ?
C2 N3 H3A 116.4 . . ?
C3 N3 H3A 116.4 . . ?
O2 N4 O3 121.3(3) . . ?
O2 N4 O1 121.8(3) . . ?
O3 N4 O1 116.8(3) . . ?
N1 C1 N2 172.6(4) . . ?
N3 C2 N2 119.5(3) . . ?
N3 C2 H2B 120.2 . . ?
N2 C2 H2B 120.2 . . ?
C4 C3 C8 120.3(3) . . ?
C4 C3 N3 117.4(3) . . ?
C8 C3 N3 122.3(3) . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C6 C5 C4 118.4(3) . . ?
C6 C5 H5A 120.8 . . ?
C4 C5 H5A 120.8 . . ?
F C6 C7 118.7(4) . . ?
F C6 C5 118.6(4) . . ?
C7 C6 C5 122.7(3) . . ?
C6 C7 C8 119.1(3) . . ?
C6 C7 H7A 120.4 . . ?
C8 C7 H7A 120.4 . . ?
C7 C8 C3 119.2(3) . . ?
C7 C8 H8A 120.4 . . ?
C3 C8 H8A 120.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag N1 2.360(3) . ?
Ag N1 2.375(3) 1_455 ?
Ag O3 2.438(3) . ?
Ag Ag 3.3673(7) 2_776 ?
F C6 1.358(4) . ?
O1 N4 1.258(4) . ?
O2 N4 1.222(4) . ?
O3 N4 1.249(4) . ?
N1 C1 1.155(4) . ?
N1 Ag 2.375(3) 1_655 ?
N2 C1 1.313(4) . ?
N2 C2 1.321(4) . ?
N3 C2 1.306(4) . ?
N3 C3 1.418(4) . ?
N3 H3A 0.8600 . ?
C2 H2B 0.9300 . ?
C3 C4 1.381(5) . ?
C3 C8 1.390(5) . ?
C4 C5 1.383(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.365(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.364(6) . ?
C7 C8 1.385(5) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
