#------------------------------------------------------------------------------
#$Date: 2019-11-28 19:39:40 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244422 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/07/4350744.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_4350744
loop_
_publ_author_name
'Li, Fang'
'Lin, Rui-Biao'
'Wei, Yong-Sheng'
'Liao, Pei-Qin'
'Bai, Jie'
'Xue, Wei'
'Zhang, Wei-Xiong'
'Zhang, Jie-Peng'
'Chen, Xiao-Ming'
_publ_section_title
;
 Metal-ion controlled solid-state reactivity and photoluminescence in two
 isomorphous coordination polymers
;
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              172
_journal_paper_doi               10.1039/c3qi00061c
_journal_volume                  1
_journal_year                    2014
_chemical_formula_sum            'C20 H17 Ag2 N6'
_chemical_formula_weight         557.14
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 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                 94.6740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.7782(2)
_cell_length_b                   20.4081(8)
_cell_length_c                   16.1009(8)
_cell_measurement_temperature    150(2)
_cell_volume                     1892.34(14)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDE IP'
_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  0.0682
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11006
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    2.088
_exptl_absorpt_correction_T_max  0.8184
_exptl_absorpt_correction_T_min  0.5731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.816
_refine_diff_density_min         -1.267
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0788P)²+0.2700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                3257
_reflns_number_total             3651
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3qi00061c.txt
_cod_data_source_block           1g
_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/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4350744
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ag1 Ag 0.28821(5) 0.530795(14) 0.540898(16) 0.02179(13) Uani 1 1 d .
Ag2 Ag 0.80857(5) 0.573000(14) 0.602837(15) 0.01933(13) Uani 1 1 d .
N1 N 0.4389(5) 0.47851(16) 0.64293(19) 0.0209(7) Uani 1 1 d .
N2 N 0.6552(5) 0.49979(15) 0.67474(18) 0.0214(7) Uani 1 1 d .
N3 N 0.5020(6) 0.28798(17) 0.9657(2) 0.0282(8) Uani 1 1 d .
N5 N -0.0832(5) 0.62532(15) 0.49828(18) 0.0190(6) Uani 1 1 d .
N4 N 0.1242(5) 0.60577(16) 0.46946(18) 0.0212(7) Uani 1 1 d .
N6 N -0.0890(6) 0.84535(17) 0.21202(19) 0.0257(7) Uani 1 1 d .
C1 C 0.7118(6) 0.46573(19) 0.7447(2) 0.0210(8) Uani 1 1 d .
H1A H 0.8532 0.4705 0.7786 0.025 Uiso 1 1 calc R
C2 C 0.5335(6) 0.42220(17) 0.7608(2) 0.0176(7) Uani 1 1 d .
C3 C 0.3656(7) 0.43290(19) 0.6945(2) 0.0215(8) Uani 1 1 d .
H3A H 0.2203 0.4110 0.6872 0.026 Uiso 1 1 calc R
C4 C 0.6914(7) 0.3249(2) 0.9561(2) 0.0274(9) Uani 1 1 d .
H4A H 0.8207 0.3206 0.9961 0.033 Uiso 1 1 calc R
C5 C 0.7082(6) 0.3687(2) 0.8912(2) 0.0228(8) Uani 1 1 d .
H5A H 0.8458 0.3937 0.8881 0.027 Uiso 1 1 calc R
C6 C 0.5240(6) 0.37611(19) 0.8304(2) 0.0188(7) Uani 1 1 d .
C7 C 0.3279(7) 0.3379(2) 0.8397(2) 0.0245(8) Uani 1 1 d .
H7A H 0.1964 0.3412 0.8004 0.029 Uiso 1 1 calc R
C8 C 0.3258(7) 0.2952(2) 0.9063(3) 0.0292(9) Uani 1 1 d .
H8A H 0.1909 0.2692 0.9105 0.035 Uiso 1 1 calc R
C11 C 0.1724(6) 0.6475(2) 0.4094(2) 0.0221(8) Uani 1 1 d .
H11A H 0.3070 0.6455 0.3793 0.027 Uiso 1 1 calc R
C10 C -0.0014(6) 0.69427(18) 0.3970(2) 0.0178(7) Uani 1 1 d .
C9 C -0.1607(6) 0.67786(18) 0.4555(2) 0.0177(7) Uani 1 1 d .
H9A H -0.3008 0.7006 0.4632 0.021 Uiso 1 1 calc R
C16 C 0.0966(7) 0.8053(2) 0.2164(2) 0.0247(8) Uani 1 1 d .
H16A H 0.2075 0.8108 0.1765 0.030 Uiso 1 1 calc R
C15 C 0.1347(6) 0.7570(2) 0.2753(2) 0.0220(8) Uani 1 1 d .
H15A H 0.2690 0.7301 0.2754 0.026 Uiso 1 1 calc R
C14 C -0.0256(6) 0.74725(18) 0.3357(2) 0.0177(7) Uani 1 1 d .
C13 C -0.2153(7) 0.7902(2) 0.3315(2) 0.0228(8) Uani 1 1 d .
H13A H -0.3281 0.7867 0.3711 0.027 Uiso 1 1 calc R
C12 C -0.2392(7) 0.8374(2) 0.2705(2) 0.0243(8) Uani 1 1 d .
H12A H -0.3693 0.8659 0.2697 0.029 Uiso 1 1 calc R
C17 C 0.1236(6) 0.52781(19) 0.9364(2) 0.0231(8) Uani 1 1 d .
C18 C -0.0895(7) 0.5541(2) 0.9560(2) 0.0253(8) Uani 1 1 d .
H18A H -0.1528 0.5909 0.9259 0.030 Uiso 1 1 calc R
C19 C 0.2090(7) 0.47332(19) 0.9810(3) 0.0239(8) Uani 1 1 d .
H19A H 0.3520 0.4544 0.9680 0.029 Uiso 1 1 calc R
C20 C 0.2584(7) 0.5584(2) 0.8694(3) 0.0321(9) Uani 1 1 d .
H20A H 0.4146 0.5394 0.8718 0.048 Uiso 1 1 calc R
H20B H 0.2701 0.6058 0.8785 0.048 Uiso 1 1 calc R
H20C H 0.1778 0.5498 0.8145 0.048 Uiso 1 1 calc R
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'
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
N1 Ag1 N4 161.15(13) . .
N1 Ag1 Ag1 80.55(9) . 3_666
N4 Ag1 Ag1 113.34(9) . 3_666
N1 Ag1 Ag2 102.27(9) . 1_455
N4 Ag1 Ag2 66.57(9) . 1_455
Ag1 Ag1 Ag2 169.233(17) 3_666 1_455
N1 Ag1 Ag2 105.77(9) . 3_666
N4 Ag1 Ag2 92.43(9) . 3_666
Ag1 Ag1 Ag2 61.332(11) 3_666 3_666
Ag2 Ag1 Ag2 107.991(10) 1_455 3_666
N1 Ag1 Ag2 64.68(9) . .
N4 Ag1 Ag2 110.21(9) . .
Ag1 Ag1 Ag2 59.615(10) 3_666 .
Ag2 Ag1 Ag2 131.041(13) 1_455 .
Ag2 Ag1 Ag2 120.946(10) 3_666 .
N2 Ag2 N5 160.80(12) . 1_655
N2 Ag2 N6 99.99(11) . 4_676
N5 Ag2 N6 98.99(11) 1_655 4_676
N2 Ag2 Ag1 113.43(9) . 1_655
N5 Ag2 Ag1 64.10(8) 1_655 1_655
N6 Ag2 Ag1 104.22(8) 4_676 1_655
N2 Ag2 Ag1 82.58(8) . 3_666
N5 Ag2 Ag1 78.62(8) 1_655 3_666
N6 Ag2 Ag1 176.11(8) 4_676 3_666
Ag1 Ag2 Ag1 72.009(10) 1_655 3_666
N2 Ag2 Ag1 63.84(8) . .
N5 Ag2 Ag1 102.53(8) 1_655 .
N6 Ag2 Ag1 124.69(8) 4_676 .
Ag1 Ag2 Ag1 131.041(13) 1_655 .
Ag1 Ag2 Ag1 59.054(10) 3_666 .
C3 N1 N2 108.1(3) . .
C3 N1 Ag1 135.2(3) . .
N2 N1 Ag1 116.0(2) . .
C1 N2 N1 107.4(3) . .
C1 N2 Ag2 137.5(3) . .
N1 N2 Ag2 115.0(2) . .
C8 N3 C4 115.6(3) . .
C9 N5 N4 108.9(3) . .
C9 N5 Ag2 134.8(3) . 1_455
N4 N5 Ag2 116.1(2) . 1_455
C11 N4 N5 107.3(3) . .
C11 N4 Ag1 138.8(3) . .
N5 N4 Ag1 113.2(2) . .
C16 N6 C12 116.6(3) . .
C16 N6 Ag2 126.4(2) . 4_475
C12 N6 Ag2 116.9(3) . 4_475
N2 C1 C2 110.6(3) . .
N2 C1 H1A 124.7 . .
C2 C1 H1A 124.7 . .
C1 C2 C3 103.5(3) . .
C1 C2 C6 128.5(3) . .
C3 C2 C6 128.0(3) . .
N1 C3 C2 110.3(3) . .
N1 C3 H3A 124.9 . .
C2 C3 H3A 124.9 . .
N3 C4 C5 123.7(3) . .
N3 C4 H4A 118.1 . .
C5 C4 H4A 118.1 . .
C4 C5 C6 120.2(4) . .
C4 C5 H5A 119.9 . .
C6 C5 H5A 119.9 . .
C7 C6 C5 116.4(3) . .
C7 C6 C2 121.5(3) . .
C5 C6 C2 122.1(3) . .
C8 C7 C6 119.6(4) . .
C8 C7 H7A 120.2 . .
C6 C7 H7A 120.2 . .
N3 C8 C7 124.4(4) . .
N3 C8 H8A 117.8 . .
C7 C8 H8A 117.8 . .
N4 C11 C10 110.6(3) . .
N4 C11 H11A 124.7 . .
C10 C11 H11A 124.7 . .
C11 C10 C9 104.2(3) . .
C11 C10 C14 129.3(3) . .
C9 C10 C14 126.5(3) . .
N5 C9 C10 109.0(3) . .
N5 C9 H9A 125.5 . .
C10 C9 H9A 125.5 . .
N6 C16 C15 123.7(3) . .
N6 C16 H16A 118.2 . .
C15 C16 H16A 118.2 . .
C16 C15 C14 120.0(4) . .
C16 C15 H15A 120.0 . .
C14 C15 H15A 120.0 . .
C15 C14 C13 115.8(3) . .
C15 C14 C10 122.5(3) . .
C13 C14 C10 121.7(3) . .
C12 C13 C14 120.3(3) . .
C12 C13 H13A 119.8 . .
C14 C13 H13A 119.8 . .
N6 C12 C13 123.6(4) . .
N6 C12 H12A 118.2 . .
C13 C12 H12A 118.2 . .
C19 C17 C18 118.1(4) . .
C19 C17 C20 121.0(4) . .
C18 C17 C20 120.9(4) . .
C19 C18 C17 120.5(4) 3_567 .
C19 C18 H18A 119.8 3_567 .
C17 C18 H18A 119.8 . .
C18 C19 C17 121.4(4) 3_567 .
C18 C19 H19A 119.3 3_567 .
C17 C19 H19A 119.3 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.089(3) .
Ag1 N4 2.094(3) .
Ag1 Ag1 3.1353(5) 3_666
Ag1 Ag2 3.1413(4) 1_455
Ag1 Ag2 3.1535(4) 3_666
Ag1 Ag2 3.2075(4) .
Ag2 N2 2.127(3) .
Ag2 N5 2.130(3) 1_655
Ag2 N6 2.459(3) 4_676
Ag2 Ag1 3.1413(4) 1_655
Ag2 Ag1 3.1535(4) 3_666
N1 C3 1.339(5) .
N1 N2 1.381(4) .
N2 C1 1.341(5) .
N3 C8 1.347(5) .
N3 C4 1.347(5) .
N5 C9 1.332(5) .
N5 N4 1.379(4) .
N5 Ag2 2.130(3) 1_455
N4 C11 1.335(5) .
N6 C16 1.345(5) .
N6 C12 1.342(5) .
N6 Ag2 2.459(3) 4_475
C1 C2 1.401(5) .
C1 H1A 0.9500 .
C2 C3 1.400(5) .
C2 C6 1.467(5) .
C3 H3A 0.9500 .
C4 C5 1.384(5) .
C4 H4A 0.9500 .
C5 C6 1.395(5) .
C5 H5A 0.9500 .
C6 C7 1.393(5) .
C7 C8 1.384(6) .
C7 H7A 0.9500 .
C8 H8A 0.9500 .
C11 C10 1.388(5) .
C11 H11A 0.9500 .
C10 C9 1.410(5) .
C10 C14 1.463(5) .
C9 H9A 0.9500 .
C16 C15 1.374(5) .
C16 H16A 0.9500 .
C15 C14 1.410(5) .
C15 H15A 0.9500 .
C14 C13 1.401(5) .
C13 C12 1.374(5) .
C13 H13A 0.9500 .
C12 H12A 0.9500 .
C17 C19 1.392(6) .
C17 C18 1.402(6) .
C17 C20 1.516(5) .
C18 C19 1.391(6) 3_567
C18 H18A 0.9500 .
C19 C18 1.391(6) 3_567
C19 H19A 0.9500 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
