#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:35:07 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263729 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/22/7242242.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_7242242
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 Br N4 O3'
_chemical_formula_weight         393.95
_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                97.28(2)
_cell_angle_beta                 93.93(2)
_cell_angle_gamma                98.52(2)
_cell_formula_units_Z            2
_cell_length_a                   3.8040(12)
_cell_length_b                   7.186(2)
_cell_length_c                   20.386(6)
_cell_measurement_reflns_used    1953
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.12
_cell_measurement_theta_min      2.89
_cell_volume                     544.5(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.992
_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  0.1165
_diffrn_reflns_av_unetI/netI     0.1530
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9840
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.352
_diffrn_reflns_theta_min         2.022
_exptl_absorpt_coefficient_mu    5.521
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.403
_exptl_crystal_description       needle
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.748
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1532
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0068P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0940
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1323
_reflns_number_total             2689
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00025j2.cif
_cod_data_source_block           6
_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               7242242
_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   0.405
_shelx_estimated_absorpt_t_max   0.608
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 0.83046(16) 0.85491(9) 0.55329(3) 0.0493(2) Uani 1 1 d . . . . .
Br Br 0.6922(2) 0.26016(10) -0.00281(4) 0.0365(2) Uani 1 1 d . . . . .
O1 O 1.3945(14) 0.8882(7) 0.6527(3) 0.0486(15) Uani 1 1 d . . . . .
O2 O 1.4700(15) 1.1450(8) 0.7234(3) 0.0593(17) Uani 1 1 d . . . . .
O3 O 1.1428(15) 1.1230(7) 0.6319(3) 0.0534(16) Uani 1 1 d . . . . .
N1 N 1.2753(16) 0.7477(8) 0.4877(3) 0.0417(18) Uani 1 1 d . . . . .
N2 N 1.2735(15) 0.4869(8) 0.3980(3) 0.0351(16) Uani 1 1 d . . . . .
N3 N 1.1999(14) 0.3623(8) 0.2897(3) 0.0273(14) Uani 1 1 d . . . . .
H3A H 1.3114 0.2745 0.3015 0.033 Uiso 1 1 calc R U . . .
N4 N 1.3379(16) 1.0538(9) 0.6698(3) 0.0338(16) Uani 1 1 d . . . . .
C1 C 1.2657(18) 0.6317(10) 0.4434(3) 0.0312(18) Uani 1 1 d . . . . .
C2 C 1.1637(18) 0.4969(10) 0.3364(4) 0.0304(18) Uani 1 1 d . . . . .
H2B H 1.0602 0.6002 0.3261 0.036 Uiso 1 1 calc R U . . .
C3 C 1.0764(17) 0.3435(9) 0.2215(3) 0.0254(17) Uani 1 1 d . . . . .
C4 C 0.9589(17) 0.4910(9) 0.1930(3) 0.0287(18) Uani 1 1 d . . . . .
H4A H 0.9606 0.6075 0.2188 0.034 Uiso 1 1 calc R U . . .
C5 C 0.8397(17) 0.4663(10) 0.1266(3) 0.0292(18) Uani 1 1 d . . . . .
H5A H 0.7526 0.5640 0.1080 0.035 Uiso 1 1 calc R U . . .
C6 C 0.8508(16) 0.2939(9) 0.0877(3) 0.0236(16) Uani 1 1 d . . . . .
C7 C 0.9689(18) 0.1478(10) 0.1166(3) 0.0328(19) Uani 1 1 d . . . . .
H7A H 0.9713 0.0317 0.0908 0.039 Uiso 1 1 calc R U . . .
C8 C 1.0818(17) 0.1714(9) 0.1825(3) 0.0278(17) Uani 1 1 d . . . . .
H8A H 1.1623 0.0723 0.2013 0.033 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'
Br Br -0.2901 2.4595 '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 105.7(2) . 1_455 ?
N1 Ag O3 105.52(19) . . ?
N1 Ag O3 141.57(18) 1_455 . ?
N4 O3 Ag 105.5(4) . . ?
C1 N1 Ag 133.2(5) . . ?
C1 N1 Ag 118.4(5) . 1_655 ?
Ag N1 Ag 105.7(2) . 1_655 ?
C1 N2 C2 119.0(6) . . ?
C2 N3 C3 127.4(6) . . ?
C2 N3 H3A 116.3 . . ?
C3 N3 H3A 116.3 . . ?
O2 N4 O3 120.8(6) . . ?
O2 N4 O1 121.1(7) . . ?
O3 N4 O1 118.1(6) . . ?
N1 C1 N2 172.8(8) . . ?
N3 C2 N2 119.8(7) . . ?
N3 C2 H2B 120.1 . . ?
N2 C2 H2B 120.1 . . ?
C8 C3 C4 119.6(6) . . ?
C8 C3 N3 118.0(6) . . ?
C4 C3 N3 122.4(6) . . ?
C5 C4 C3 120.6(6) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C4 C5 C6 119.4(6) . . ?
C4 C5 H5A 120.3 . . ?
C6 C5 H5A 120.3 . . ?
C7 C6 C5 119.6(6) . . ?
C7 C6 Br 120.8(5) . . ?
C5 C6 Br 119.6(5) . . ?
C8 C7 C6 121.0(6) . . ?
C8 C7 H7A 119.5 . . ?
C6 C7 H7A 119.5 . . ?
C7 C8 C3 119.9(7) . . ?
C7 C8 H8A 120.0 . . ?
C3 C8 H8A 120.0 . . ?
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 2.383(6) . ?
Ag N1 2.390(6) 1_455 ?
Ag O3 2.443(6) . ?
Br C6 1.875(7) . ?
O1 N4 1.251(6) . ?
O2 N4 1.233(7) . ?
O3 N4 1.235(7) . ?
N1 C1 1.143(7) . ?
N1 Ag 2.390(6) 1_655 ?
N2 C1 1.307(8) . ?
N2 C2 1.312(9) . ?
N3 C2 1.297(7) . ?
N3 C3 1.420(8) . ?
N3 H3A 0.8600 . ?
C2 H2B 0.9300 . ?
C3 C8 1.386(8) . ?
C3 C4 1.387(9) . ?
C4 C5 1.378(9) . ?
C4 H4A 0.9300 . ?
C5 C6 1.392(8) . ?
C5 H5A 0.9300 . ?
C6 C7 1.384(9) . ?
C7 C8 1.364(9) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
