#------------------------------------------------------------------------------
#$Date: 2021-04-16 11:46:56 +0300 (Fri, 16 Apr 2021) $
#$Revision: 264242 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/13/4501391.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_4501391
loop_
_publ_author_name
'Mukherjee, Gargi'
'Biradha, Kumar'
_publ_section_title
;
 Crystal Engineering Studies with Monocarboxamidoalkanes Having C- or
 N-Terminal Pyridine and Their Coordination Complexes
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5649
_journal_paper_doi               10.1021/cg2012028
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C14 H16 Ag N5 O5'
_chemical_formula_weight         442.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.863(8)
_cell_angle_beta                 104.619(8)
_cell_angle_gamma                111.931(8)
_cell_formula_units_Z            2
_cell_length_a                   8.256(3)
_cell_length_b                   10.458(3)
_cell_length_c                   11.089(4)
_cell_measurement_reflns_used    3256
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.94
_cell_volume                     842.1(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-2 CCD'
_diffrn_measurement_method       hemisphere
_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  0.1525
_diffrn_reflns_av_sigmaI/netI    0.0886
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10637
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    1.233
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.335
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3256
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1671
_reflns_number_gt                2663
_reflns_number_total             3256
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2012028_si_002.cif
_cod_data_source_block           5
_cod_depositor_comments
;

2021-04-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C28 H32 Ag2 N10 O10'
_cod_original_formula_weight         884.38
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4501391
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ag1 Ag 0.38865(5) 0.47403(3) 0.09891(3) 0.0718(2) Uani 1 1 d .
O11 O -0.2987(4) -0.1520(3) -0.3207(3) 0.0693(9) Uani 1 1 d .
N11 N 0.2593(6) 0.2639(4) -0.0061(4) 0.0573(9) Uani 1 1 d .
N12 N -0.0185(5) -0.1466(3) -0.2244(3) 0.0504(8) Uani 1 1 d .
H12 H 0.0447 -0.1965 -0.2177 0.061 Uiso 1 1 calc R
C11 C 0.3156(6) 0.1602(5) 0.0176(4) 0.0572(10) Uani 1 1 d .
H11 H 0.4198 0.1810 0.0860 0.069 Uiso 1 1 calc R
C12 C 0.2285(6) 0.0269(4) -0.0529(4) 0.0521(9) Uani 1 1 d .
H12A H 0.2761 -0.0393 -0.0334 0.063 Uiso 1 1 calc R
C13 C 0.0690(5) -0.0112(4) -0.1540(3) 0.0437(8) Uani 1 1 d .
C14 C 0.0133(6) 0.0981(4) -0.1823(4) 0.0537(10) Uani 1 1 d .
H14 H -0.0873 0.0808 -0.2524 0.064 Uiso 1 1 calc R
C15 C 0.1068(6) 0.2285(5) -0.1071(5) 0.0600(11) Uani 1 1 d .
H15 H 0.0640 0.2974 -0.1258 0.072 Uiso 1 1 calc R
C16 C -0.1960(6) -0.2104(5) -0.3041(4) 0.0526(9) Uani 1 1 d .
C17 C -0.2499(8) -0.3582(5) -0.3709(5) 0.0730(13) Uani 1 1 d .
H17A H -0.3681 -0.4177 -0.3661 0.109 Uiso 1 1 calc R
H17B H -0.1608 -0.3921 -0.3309 0.109 Uiso 1 1 calc R
H17C H -0.2552 -0.3591 -0.4585 0.109 Uiso 1 1 calc R
O21 O 0.9261(5) 1.1607(4) 0.5133(4) 0.0792(11) Uani 1 1 d .
N21 N 0.4751(5) 0.6799(4) 0.2052(3) 0.0538(8) Uani 1 1 d .
N22 N 0.6282(4) 1.0897(3) 0.4001(3) 0.0502(8) Uani 1 1 d .
H22 H 0.5398 1.1166 0.3853 0.060 Uiso 1 1 calc R
C21 C 0.3715(6) 0.7544(5) 0.1766(4) 0.0613(11) Uani 1 1 d .
H21 H 0.2602 0.7121 0.1118 0.074 Uiso 1 1 calc R
C22 C 0.4227(6) 0.8882(5) 0.2382(4) 0.0576(10) Uani 1 1 d .
H22A H 0.3480 0.9354 0.2136 0.069 Uiso 1 1 calc R
C23 C 0.5862(5) 0.9550(4) 0.3381(4) 0.0462(8) Uani 1 1 d .
C24 C 0.6909(6) 0.8785(4) 0.3695(4) 0.0497(9) Uani 1 1 d .
H24 H 0.7998 0.9174 0.4366 0.060 Uiso 1 1 calc R
C25 C 0.6337(6) 0.7455(4) 0.3016(4) 0.0557(10) Uani 1 1 d .
H25 H 0.7084 0.6976 0.3230 0.067 Uiso 1 1 calc R
C26 C 0.7923(6) 1.1848(5) 0.4815(4) 0.0559(10) Uani 1 1 d .
C27 C 0.7893(8) 1.3249(5) 0.5259(5) 0.0763(14) Uani 1 1 d .
H27A H 0.9018 1.3823 0.5916 0.114 Uiso 1 1 calc R
H27B H 0.6878 1.3093 0.5585 0.114 Uiso 1 1 calc R
H27C H 0.7764 1.3718 0.4556 0.114 Uiso 1 1 calc R
N100 N 0.8051(6) 0.3975(4) 0.1767(4) 0.0736(12) Uani 1 1 d .
O101 O 0.7675(6) 0.2801(4) 0.2043(5) 0.0970(13) Uani 1 1 d .
O102 O 0.7211(7) 0.4663(5) 0.1980(7) 0.153(3) Uani 1 1 d .
O103 O 0.9326(10) 0.4449(7) 0.1309(6) 0.140(2) Uani 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'
Ag Ag -0.8971 1.1015 '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
N11 Ag1 N21 170.71(14) .
N11 Ag1 Ag1 83.88(11) 2_665
N21 Ag1 Ag1 103.18(11) 2_665
C11 N11 C15 116.0(4) .
C11 N11 Ag1 125.8(3) .
C15 N11 Ag1 118.2(3) .
C16 N12 C13 126.9(3) .
C16 N12 H12 116.6 .
C13 N12 H12 116.6 .
N11 C11 C12 123.7(4) .
N11 C11 H11 118.1 .
C12 C11 H11 118.1 .
C11 C12 C13 120.6(3) .
C11 C12 H12A 119.7 .
C13 C12 H12A 119.7 .
N12 C13 C12 120.1(3) .
N12 C13 C14 123.9(3) .
C12 C13 C14 115.9(4) .
C15 C14 C13 120.0(4) .
C15 C14 H14 120.0 .
C13 C14 H14 120.0 .
N11 C15 C14 123.6(4) .
N11 C15 H15 118.2 .
C14 C15 H15 118.2 .
O11 C16 N12 122.9(4) .
O11 C16 C17 122.8(4) .
N12 C16 C17 114.3(4) .
C16 C17 H17A 109.5 .
C16 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
C16 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
C25 N21 C21 116.0(4) .
C25 N21 Ag1 123.6(3) .
C21 N21 Ag1 120.5(3) .
C26 N22 C23 128.1(3) .
C26 N22 H22 116.0 .
C23 N22 H22 116.0 .
N21 C21 C22 123.1(4) .
N21 C21 H21 118.4 .
C22 C21 H21 118.4 .
C21 C22 C23 120.6(4) .
C21 C22 H22A 119.7 .
C23 C22 H22A 119.7 .
C24 C23 N22 125.4(4) .
C24 C23 C22 116.6(4) .
N22 C23 C22 117.9(3) .
C25 C24 C23 119.9(4) .
C25 C24 H24 120.1 .
C23 C24 H24 120.1 .
N21 C25 C24 123.8(4) .
N21 C25 H25 118.1 .
C24 C25 H25 118.1 .
O21 C26 N22 123.3(4) .
O21 C26 C27 123.3(4) .
N22 C26 C27 113.3(4) .
C26 C27 H27A 109.5 .
C26 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C26 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
O102 N100 O101 120.0(6) .
O102 N100 O103 121.1(6) .
O101 N100 O103 118.8(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N11 2.124(4) .
Ag1 N21 2.129(4) .
Ag1 Ag1 3.1591(11) 2_665
O11 C16 1.205(5) .
N11 C11 1.351(6) .
N11 C15 1.359(6) .
N12 C16 1.375(5) .
N12 C13 1.379(5) .
N12 H12 0.8600 .
C11 C12 1.362(6) .
C11 H11 0.9300 .
C12 C13 1.392(5) .
C12 H12A 0.9300 .
C13 C14 1.413(5) .
C14 C15 1.360(6) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.504(6) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
O21 C26 1.198(6) .
N21 C25 1.351(6) .
N21 C21 1.358(6) .
N22 C26 1.365(6) .
N22 C23 1.389(5) .
N22 H22 0.8600 .
C21 C22 1.361(6) .
C21 H21 0.9300 .
C22 C23 1.395(6) .
C22 H22A 0.9300 .
C23 C24 1.385(5) .
C24 C25 1.370(6) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C27 1.516(6) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
N100 O102 1.216(6) .
N100 O101 1.235(6) .
N100 O103 1.239(7) .
