#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:02:50 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180120 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/18/7101820.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_7101820
loop_
_publ_author_name
'Mukherjee, Partha S'
'Lopez, Nazario'
'Arif, Atta M'
'Cervantes-Lee, Francisco'
'Noveron, Juan C'
_publ_section_title
;
 Single-crystal to single-crystal phase transitions of
 bis(N-phenylisonicotinamide)silver(I) nitrate reveal cooperativity
 properties in porous molecular materials.
;
_journal_issue                   14
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1433
_journal_page_last               1435
_journal_paper_doi               10.1039/b616502h
_journal_year                    2007
_chemical_formula_moiety         'C24 H20 Ag N4 O2,N O3'
_chemical_formula_sum            'C24 H20 Ag N5 O5'
_chemical_formula_weight         566.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.274(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7187(6)
_cell_length_b                   8.4330(2)
_cell_length_c                   21.2767(9)
_cell_measurement_reflns_used    4894
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     2258.32(15)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi plus Omega scan'
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9388
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_T_max  0.9286
_exptl_absorpt_correction_T_min  0.7989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         5111
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0371
_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)+(0.0291P)²+0.9414P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0796
_reflns_number_gt                3763
_reflns_number_total             5111
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b616502h.txt
_cod_data_source_block           pjs181
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7101820
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.890118(18) 0.44573(2) 0.454025(11) 0.03264(9) Uani 1 1 d .
O1 O 0.40939(16) 0.8466(2) 0.49099(10) 0.0348(5) Uani 1 1 d .
O2 O 1.34557(15) 0.1567(2) 0.33136(9) 0.0284(4) Uani 1 1 d .
O3 O 1.09213(18) 0.7431(3) 0.43677(12) 0.0444(6) Uani 1 1 d .
O4 O 0.92982(17) 0.7091(2) 0.39056(11) 0.0435(6) Uani 1 1 d .
O5 O 1.05069(19) 0.7929(3) 0.33660(11) 0.0465(6) Uani 1 1 d .
N1 N 0.74982(18) 0.5573(3) 0.47969(11) 0.0259(5) Uani 1 1 d .
N2 N 0.45368(19) 0.7580(3) 0.59303(12) 0.0296(5) Uani 1 1 d D
N3 N 1.01862(18) 0.3217(3) 0.41960(11) 0.0277(5) Uani 1 1 d .
N4 N 1.26875(19) -0.0815(2) 0.34976(11) 0.0250(5) Uani 1 1 d D
N5 N 1.0239(2) 0.7490(3) 0.38784(13) 0.0319(6) Uani 1 1 d .
C1 C 0.7064(2) 0.6879(3) 0.44992(15) 0.0301(7) Uani 1 1 d .
C2 C 0.6172(2) 0.7607(3) 0.46628(14) 0.0293(6) Uani 1 1 d .
C3 C 0.5698(2) 0.7011(3) 0.51598(13) 0.0228(6) Uani 1 1 d .
C4 C 0.6142(2) 0.5664(3) 0.54699(14) 0.0247(6) Uani 1 1 d .
C5 C 0.7034(2) 0.5000(3) 0.52766(14) 0.0253(6) Uani 1 1 d .
C6 C 0.4696(2) 0.7774(3) 0.53194(14) 0.0245(6) Uani 1 1 d .
C7 C 0.3696(2) 0.8178(3) 0.62313(15) 0.0285(6) Uani 1 1 d .
C8 C 0.2743(2) 0.8720(3) 0.58913(18) 0.0351(7) Uani 1 1 d .
C9 C 0.1978(3) 0.9346(4) 0.6222(2) 0.0490(10) Uani 1 1 d .
C10 C 0.2135(3) 0.9412(4) 0.6874(2) 0.0592(12) Uani 1 1 d .
C11 C 0.3063(3) 0.8823(4) 0.7214(2) 0.0528(10) Uani 1 1 d .
C12 C 0.3847(3) 0.8217(4) 0.68907(16) 0.0364(7) Uani 1 1 d .
C13 C 1.0557(2) 0.3679(3) 0.36649(14) 0.0273(6) Uani 1 1 d .
C14 C 1.1387(2) 0.2929(3) 0.34373(14) 0.0258(6) Uani 1 1 d .
C15 C 1.1840(2) 0.1599(3) 0.37506(13) 0.0234(6) Uani 1 1 d .
C16 C 1.1455(2) 0.1100(3) 0.42922(14) 0.0279(6) Uani 1 1 d .
C17 C 1.0643(2) 0.1945(3) 0.45032(15) 0.0300(7) Uani 1 1 d .
C18 C 1.2746(2) 0.0784(3) 0.34995(13) 0.0244(6) Uani 1 1 d .
C19 C 1.3409(2) -0.1900(3) 0.32837(13) 0.0246(6) Uani 1 1 d .
C20 C 1.4458(2) -0.1507(4) 0.32440(14) 0.0317(7) Uani 1 1 d .
C21 C 1.5120(3) -0.2641(4) 0.30313(16) 0.0359(7) Uani 1 1 d .
C22 C 1.4753(3) -0.4152(3) 0.28735(15) 0.0344(7) Uani 1 1 d .
C23 C 1.3709(3) -0.4538(3) 0.29167(14) 0.0306(6) Uani 1 1 d .
C24 C 1.3031(2) -0.3414(3) 0.31187(13) 0.0278(6) Uani 1 1 d .
H1 H 0.739(2) 0.729(3) 0.4184(14) 0.029(8) Uiso 1 1 d .
H2 H 0.591(2) 0.847(3) 0.4436(13) 0.022(7) Uiso 1 1 d .
H2N H 0.5069(17) 0.741(4) 0.6182(13) 0.045(11) Uiso 1 1 d D
H4 H 0.585(2) 0.522(3) 0.5804(15) 0.027(8) Uiso 1 1 d .
H4N H 1.2138(13) -0.120(3) 0.3585(12) 0.015(7) Uiso 1 1 d D
H5 H 0.728(2) 0.418(3) 0.5437(13) 0.018(7) Uiso 1 1 d .
H8 H 0.264(2) 0.869(4) 0.5452(15) 0.034(9) Uiso 1 1 d .
H9 H 0.136(3) 0.976(4) 0.6012(17) 0.052(11) Uiso 1 1 d .
H10 H 0.165(3) 0.984(5) 0.710(2) 0.070(12) Uiso 1 1 d .
H11 H 0.319(3) 0.880(4) 0.7631(17) 0.040(10) Uiso 1 1 d .
H12 H 0.448(2) 0.783(3) 0.7103(14) 0.033(9) Uiso 1 1 d .
H13 H 1.023(2) 0.452(3) 0.3454(14) 0.025(7) Uiso 1 1 d .
H14 H 1.164(2) 0.331(3) 0.3071(13) 0.023(7) Uiso 1 1 d .
H16 H 1.176(3) 0.025(4) 0.4545(16) 0.046(9) Uiso 1 1 d .
H17 H 1.038(2) 0.165(3) 0.4859(14) 0.026(8) Uiso 1 1 d .
H20 H 1.473(3) -0.050(4) 0.3349(17) 0.049(10) Uiso 1 1 d .
H21 H 1.584(3) -0.238(4) 0.2992(16) 0.047(10) Uiso 1 1 d .
H22 H 1.519(2) -0.492(4) 0.2708(14) 0.033(8) Uiso 1 1 d .
H23 H 1.346(2) -0.560(3) 0.2817(14) 0.029(8) Uiso 1 1 d .
H24 H 1.234(2) -0.363(3) 0.3173(13) 0.029(8) Uiso 1 1 d .
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'
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_3
N3 Ag1 N1 173.46(9) .
N3 Ag1 O4 91.37(8) .
N1 Ag1 O4 89.36(7) .
N3 Ag1 Ag1 73.58(6) 3_766
N1 Ag1 Ag1 112.95(6) 3_766
O4 Ag1 Ag1 82.20(5) 3_766
N5 O4 Ag1 119.70(17) .
C5 N1 C1 117.2(2) .
C5 N1 Ag1 120.45(19) .
C1 N1 Ag1 122.35(19) .
C6 N2 C7 128.2(2) .
C6 N2 H2N 115(3) .
C7 N2 H2N 112(2) .
C13 N3 C17 117.5(2) .
C13 N3 Ag1 121.33(18) .
C17 N3 Ag1 121.17(19) .
C18 N4 C19 127.5(2) .
C18 N4 H4N 116.6(19) .
C19 N4 H4N 115.4(19) .
O5 N5 O4 120.3(3) .
O5 N5 O3 119.6(3) .
O4 N5 O3 120.1(3) .
N1 C1 C2 122.8(3) .
N1 C1 H1 117.3(19) .
C2 C1 H1 119.9(18) .
C1 C2 C3 119.7(3) .
C1 C2 H2 118.4(17) .
C3 C2 H2 121.9(17) .
C2 C3 C4 117.8(2) .
C2 C3 C6 119.4(2) .
C4 C3 C6 122.7(2) .
C5 C4 C3 119.0(3) .
C5 C4 H4 120.2(18) .
C3 C4 H4 120.8(18) .
N1 C5 C4 123.5(3) .
N1 C5 H5 116(2) .
C4 C5 H5 120(2) .
O1 C6 N2 125.2(3) .
O1 C6 C3 120.4(3) .
N2 C6 C3 114.3(2) .
C12 C7 C8 120.0(3) .
C12 C7 N2 117.5(3) .
C8 C7 N2 122.6(3) .
C9 C8 C7 118.9(3) .
C9 C8 H8 121(2) .
C7 C8 H8 120(2) .
C10 C9 C8 121.2(4) .
C10 C9 H9 118(2) .
C8 C9 H9 121(2) .
C9 C10 C11 120.1(3) .
C9 C10 H10 123(3) .
C11 C10 H10 117(3) .
C10 C11 C12 119.5(4) .
C10 C11 H11 124(2) .
C12 C11 H11 117(2) .
C11 C12 C7 120.3(3) .
C11 C12 H12 121.7(19) .
C7 C12 H12 118.0(19) .
N3 C13 C14 122.8(3) .
N3 C13 H13 116.7(18) .
C14 C13 H13 120.5(18) .
C13 C14 C15 119.3(3) .
C13 C14 H14 120.0(17) .
C15 C14 H14 120.7(17) .
C16 C15 C14 118.4(3) .
C16 C15 C18 122.6(2) .
C14 C15 C18 119.0(2) .
C15 C16 C17 119.0(3) .
C15 C16 H16 123(2) .
C17 C16 H16 118(2) .
N3 C17 C16 123.0(3) .
N3 C17 H17 116.2(18) .
C16 C17 H17 120.8(18) .
O2 C18 N4 125.3(3) .
O2 C18 C15 120.3(2) .
N4 C18 C15 114.4(2) .
C20 C19 C24 120.3(3) .
C20 C19 N4 122.5(2) .
C24 C19 N4 117.2(2) .
C19 C20 C21 119.1(3) .
C19 C20 H20 122(2) .
C21 C20 H20 119(2) .
C22 C21 C20 120.9(3) .
C22 C21 H21 119(2) .
C20 C21 H21 120(2) .
C21 C22 C23 119.7(3) .
C21 C22 H22 121.5(19) .
C23 C22 H22 118.6(19) .
C22 C23 C24 120.3(3) .
C22 C23 H23 119.4(18) .
C24 C23 H23 120.3(18) .
C23 C24 C19 119.7(3) .
C23 C24 H24 123.3(19) .
C19 C24 H24 116.9(19) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N3 2.156(2) .
Ag1 N1 2.156(2) .
Ag1 O4 2.685(2) .
Ag1 Ag1 3.3021(5) 3_766
O1 C6 1.222(3) .
O2 C18 1.229(3) .
O3 N5 1.257(3) .
O4 N5 1.253(3) .
O5 N5 1.244(3) .
N1 C5 1.340(4) .
N1 C1 1.349(3) .
N2 C6 1.354(4) .
N2 C7 1.416(4) .
N2 H2N 0.814(10) .
N3 C13 1.343(4) .
N3 C17 1.344(4) .
N4 C18 1.351(3) .
N4 C19 1.417(3) .
N4 H4N 0.817(10) .
C1 C2 1.378(4) .
C1 H1 0.91(3) .
C2 C3 1.385(4) .
C2 H2 0.91(3) .
C3 C4 1.392(4) .
C3 C6 1.510(4) .
C4 C5 1.380(4) .
C4 H4 0.93(3) .
C5 H5 0.81(3) .
C7 C12 1.389(4) .
C7 C8 1.396(4) .
C8 C9 1.384(5) .
C8 H8 0.93(3) .
C9 C10 1.375(6) .
C9 H9 0.92(4) .
C10 C11 1.385(6) .
C10 H10 0.91(4) .
C11 C12 1.388(5) .
C11 H11 0.88(3) .
C12 H12 0.93(3) .
C13 C14 1.377(4) .
C13 H13 0.91(3) .
C14 C15 1.387(4) .
C14 H14 0.94(3) .
C15 C16 1.381(4) .
C15 C18 1.504(4) .
C16 C17 1.383(4) .
C16 H16 0.94(3) .
C17 H17 0.91(3) .
C19 C20 1.388(4) .
C19 C24 1.391(4) .
C20 C21 1.393(4) .
C20 H20 0.93(3) .
C21 C22 1.381(4) .
C21 H21 0.96(3) .
C22 C23 1.383(5) .
C22 H22 0.96(3) .
C23 C24 1.391(4) .
C23 H23 0.96(3) .
C24 H24 0.92(3) .
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
N2 H2N O2 0.814(10) 2.20(2) 2.906(3) 145(3) 3_766
N4 H4N O5 0.817(10) 2.186(15) 2.944(3) 154(3) 1_545
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
N3 Ag1 O4 N5 -39.1(2) .
N1 Ag1 O4 N5 147.4(2) .
Ag1 Ag1 O4 N5 34.1(2) 3_766
N3 Ag1 N1 C5 101.0(8) .
O4 Ag1 N1 C5 -162.5(2) .
Ag1 Ag1 N1 C5 -81.2(2) 3_766
N3 Ag1 N1 C1 -80.6(8) .
O4 Ag1 N1 C1 15.9(2) .
Ag1 Ag1 N1 C1 97.2(2) 3_766
N1 Ag1 N3 C13 74.0(8) .
O4 Ag1 N3 C13 -22.3(2) .
Ag1 Ag1 N3 C13 -103.8(2) 3_766
N1 Ag1 N3 C17 -105.6(8) .
O4 Ag1 N3 C17 158.0(2) .
Ag1 Ag1 N3 C17 76.6(2) 3_766
Ag1 O4 N5 O5 135.2(2) .
Ag1 O4 N5 O3 -44.0(3) .
C5 N1 C1 C2 -1.1(4) .
Ag1 N1 C1 C2 -179.5(2) .
N1 C1 C2 C3 1.2(5) .
C1 C2 C3 C4 -1.1(4) .
C1 C2 C3 C6 -177.6(3) .
C2 C3 C4 C5 0.8(4) .
C6 C3 C4 C5 177.2(3) .
C1 N1 C5 C4 0.9(4) .
Ag1 N1 C5 C4 179.3(2) .
C3 C4 C5 N1 -0.8(4) .
C7 N2 C6 O1 -3.3(5) .
C7 N2 C6 C3 178.3(2) .
C2 C3 C6 O1 27.0(4) .
C4 C3 C6 O1 -149.3(3) .
C2 C3 C6 N2 -154.5(3) .
C4 C3 C6 N2 29.2(4) .
C6 N2 C7 C12 -162.1(3) .
C6 N2 C7 C8 17.7(4) .
C12 C7 C8 C9 2.4(4) .
N2 C7 C8 C9 -177.4(3) .
C7 C8 C9 C10 -1.3(5) .
C8 C9 C10 C11 -1.0(5) .
C9 C10 C11 C12 2.1(6) .
C10 C11 C12 C7 -1.0(5) .
C8 C7 C12 C11 -1.3(4) .
N2 C7 C12 C11 178.5(3) .
C17 N3 C13 C14 -1.4(4) .
Ag1 N3 C13 C14 179.0(2) .
N3 C13 C14 C15 2.7(4) .
C13 C14 C15 C16 -1.7(4) .
C13 C14 C15 C18 180.0(2) .
C14 C15 C16 C17 -0.4(4) .
C18 C15 C16 C17 177.9(3) .
C13 N3 C17 C16 -0.8(4) .
Ag1 N3 C17 C16 178.8(2) .
C15 C16 C17 N3 1.7(4) .
C19 N4 C18 O2 -0.4(5) .
C19 N4 C18 C15 179.2(2) .
C16 C15 C18 O2 -136.2(3) .
C14 C15 C18 O2 42.0(4) .
C16 C15 C18 N4 44.2(4) .
C14 C15 C18 N4 -137.5(3) .
C18 N4 C19 C20 22.6(4) .
C18 N4 C19 C24 -158.2(3) .
C24 C19 C20 C21 0.6(4) .
N4 C19 C20 C21 179.8(3) .
C19 C20 C21 C22 -1.4(5) .
C20 C21 C22 C23 1.1(5) .
C21 C22 C23 C24 -0.1(5) .
C22 C23 C24 C19 -0.6(4) .
C20 C19 C24 C23 0.4(4) .
N4 C19 C24 C23 -178.8(3) .
