#------------------------------------------------------------------------------
#$Date: 2016-05-06 04:44:19 +0300 (Fri, 06 May 2016) $
#$Revision: 182730 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/88/7038876.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_7038876
loop_
_publ_author_name
'Cardoso, João M S'
'Galvão, Adelino M'
'Guerreiro, Soraia I.'
'Leitão, Jorge H'
'Suarez, Ana C.'
'Carvalho, M Fernanda N N'
_publ_section_title
;
 Antibacterial activity of silver camphorimine coordination polymers.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7114
_journal_page_last               7123
_journal_paper_doi               10.1039/c6dt00099a
_journal_volume                  45
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         '[Ag(NO3)(C26H32N2O2)]'
_chemical_formula_sum            'C26 H32 Ag N3 O5'
_chemical_formula_weight         574.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-10 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.359(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9113(16)
_cell_length_b                   11.0853(10)
_cell_length_c                   14.0293(10)
_cell_measurement_reflns_used    4148
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.861
_cell_measurement_theta_min      2.246
_cell_volume                     2451.3(4)
_computing_cell_refinement       'BRUKER SMART (Bruker, 2005)'
_computing_data_collection       'BRUKER APEX2 (Bruker, 2005)'
_computing_data_reduction        'BRUKER SAINT (Bruker, 2005)'
_computing_molecular_graphics    'ORTEP 3.2 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11507
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        24.861
_diffrn_reflns_theta_max         24.861
_diffrn_reflns_theta_min         2.246
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6643
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details
;
 Flack x determined using 1455 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4148
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0342
_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)+(0.0254P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0680
_reflns_Friedel_coverage         0.864
_reflns_Friedel_fraction_full    0.956
_reflns_Friedel_fraction_max     0.955
_reflns_number_gt                3558
_reflns_number_total             4148
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt00099a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038876.cif.
;
_cod_original_cell_volume        2451.2(4)
_cod_database_code               7038876
_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   0.846
_shelx_estimated_absorpt_t_max   0.846
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
O11 O -0.0023(4) 1.1836(7) 0.0743(5) 0.0487(19) Uani 1 1 d . . .
N11 N 0.0000 1.2435(12) 0.0000 0.040(3) Uani 1 2 d S T P
O12 O 0.0000 1.3552(9) 0.0000 0.065(4) Uani 1 2 d S T P
O1 O 0.1485(3) 0.9249(5) 0.0024(4) 0.0249(16) Uani 1 1 d . . .
C11 C 0.1379(5) 0.7762(7) 0.1229(5) 0.0157(18) Uani 1 1 d . . .
C12 C 0.1951(4) 0.6697(6) 0.1757(5) 0.0191(15) Uani 1 1 d . . .
H12 H 0.1936 0.6375 0.2398 0.023 Uiso 1 1 calc R U .
C13 C 0.1728(5) 0.5783(7) 0.0825(6) 0.0225(18) Uani 1 1 d . . .
H13A H 0.1119 0.5666 0.0409 0.027 Uiso 1 1 calc R U .
H13B H 0.1999 0.5010 0.1100 0.027 Uiso 1 1 calc R U .
C14 C 0.2086(4) 0.6401(5) 0.0130(5) 0.0239(15) Uani 1 1 d . . .
H14A H 0.1633 0.6579 -0.0592 0.029 Uiso 1 1 calc R U .
H14B H 0.2501 0.5888 0.0071 0.029 Uiso 1 1 calc R U .
C15 C 0.2510(5) 0.7596(8) 0.0757(6) 0.0182(18) Uani 1 1 d . . .
C16 C 0.1753(5) 0.8346(8) 0.0567(6) 0.018(2) Uani 1 1 d . . .
C17 C 0.2820(4) 0.7186(5) 0.1956(5) 0.0196(14) Uani 1 1 d . . .
C171 C 0.3132(5) 0.8233(7) 0.2750(5) 0.0245(18) Uani 1 1 d . . .
H17A H 0.2705 0.8850 0.2509 0.037 Uiso 1 1 calc R U .
H17B H 0.3643 0.8555 0.2788 0.037 Uiso 1 1 calc R U .
H17C H 0.3244 0.7955 0.3453 0.037 Uiso 1 1 calc R U .
C172 C 0.3520(4) 0.6211(6) 0.2355(6) 0.0273(16) Uani 1 1 d . . .
H17D H 0.4048 0.6572 0.2487 0.041 Uiso 1 1 calc R U .
H17E H 0.3367 0.5595 0.1812 0.041 Uiso 1 1 calc R U .
H17F H 0.3580 0.5859 0.3013 0.041 Uiso 1 1 calc R U .
C151 C 0.3133(4) 0.8158(6) 0.0457(6) 0.0230(17) Uani 1 1 d . . .
H15A H 0.2845 0.8385 -0.0294 0.034 Uiso 1 1 calc R U .
H15B H 0.3572 0.7588 0.0578 0.034 Uiso 1 1 calc R U .
H15C H 0.3378 0.8861 0.0895 0.034 Uiso 1 1 calc R U .
Ag1 Ag 0.0000 0.98334(5) 0.0000 0.0259(2) Uani 1 2 d S T P
N1 N 0.0724(4) 0.8204(6) 0.1239(5) 0.0185(16) Uani 1 1 d . . .
C1 C 0.0362(5) 0.7636(8) 0.1832(6) 0.0176(19) Uani 1 1 d . . .
C2 C 0.0275(5) 0.6383(8) 0.1886(6) 0.0181(19) Uani 1 1 d . . .
H2 H 0.0469 0.5868 0.1527 0.022 Uiso 1 1 calc R U .
C3 C -0.0091(4) 0.5922(8) 0.2463(6) 0.0168(19) Uani 1 1 d . . .
H3 H -0.0134 0.5090 0.2508 0.020 Uiso 1 1 calc R U .
C4 C -0.0401(5) 0.6670(8) 0.2984(6) 0.019(2) Uani 1 1 d . . .
C5 C -0.0329(5) 0.7903(8) 0.2937(6) 0.023(2) Uani 1 1 d . . .
H5 H -0.0530 0.8410 0.3292 0.027 Uiso 1 1 calc R U .
C6 C 0.0051(5) 0.8386(9) 0.2350(6) 0.025(2) Uani 1 1 d . . .
H6 H 0.0095 0.9219 0.2309 0.030 Uiso 1 1 calc R U .
N2 N -0.0756(4) 0.6134(6) 0.3617(5) 0.0198(16) Uani 1 1 d . . .
Ag2 Ag 0.0000 0.46298(4) 0.5000 0.0251(3) Uani 1 2 d S T P
C21 C -0.1455(5) 0.6475(7) 0.3521(6) 0.0190(19) Uani 1 1 d . . .
C22 C -0.2137(4) 0.7353(6) 0.2814(5) 0.0223(16) Uani 1 1 d . . .
H22 H -0.1979 0.7932 0.2412 0.027 Uiso 1 1 calc R U .
C23 C -0.2919(5) 0.6539(7) 0.2119(6) 0.028(2) Uani 1 1 d . . .
H23A H -0.3361 0.6996 0.1533 0.034 Uiso 1 1 calc R U .
H23B H -0.2759 0.5863 0.1815 0.034 Uiso 1 1 calc R U .
C24 C -0.3219(4) 0.6101(6) 0.2925(6) 0.0290(16) Uani 1 1 d . . .
H24A H -0.3195 0.5229 0.2983 0.035 Uiso 1 1 calc R U .
H24B H -0.3794 0.6366 0.2706 0.035 Uiso 1 1 calc R U .
C25 C -0.2577(5) 0.6699(8) 0.4015(6) 0.0225(19) Uani 1 1 d . . .
C26 C -0.1771(5) 0.5995(8) 0.4308(6) 0.019(2) Uani 1 1 d . . .
C27 C -0.2378(4) 0.7895(5) 0.3639(5) 0.0238(14) Uani 1 1 d . . .
C271 C -0.1632(5) 0.8568(7) 0.4561(6) 0.029(2) Uani 1 1 d . . .
H27A H -0.1492 0.9267 0.4274 0.044 Uiso 1 1 calc R U .
H27B H -0.1148 0.8044 0.4888 0.044 Uiso 1 1 calc R U .
H27C H -0.1790 0.8813 0.5097 0.044 Uiso 1 1 calc R U .
C272 C -0.3154(5) 0.8757(6) 0.3129(6) 0.0313(17) Uani 1 1 d . . .
H27D H -0.3270 0.9061 0.3686 0.047 Uiso 1 1 calc R U .
H27E H -0.3640 0.8325 0.2603 0.047 Uiso 1 1 calc R U .
H27F H -0.3032 0.9418 0.2783 0.047 Uiso 1 1 calc R U .
C251 C -0.2822(5) 0.6715(7) 0.4903(6) 0.036(2) Uani 1 1 d . . .
H25A H -0.2899 0.5903 0.5077 0.055 Uiso 1 1 calc R U .
H25B H -0.3341 0.7156 0.4665 0.055 Uiso 1 1 calc R U .
H25C H -0.2381 0.7096 0.5534 0.055 Uiso 1 1 calc R U .
O2 O -0.1417(4) 0.5235(5) 0.4986(4) 0.0259(16) Uani 1 1 d . . .
O21 O 0.0242(4) 0.2635(8) 0.4425(6) 0.057(2) Uani 1 1 d . . .
N21 N 0.0000 0.2059(14) 0.5000 0.058(4) Uani 1 2 d S T P
O22 O 0.0000 0.0944(11) 0.5000 0.090(5) Uani 1 2 d S T P
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_1
_geom_angle_site_symmetry_3
N11 O11 Ag1 96.4(7) . .
O12 N11 O11 122.0(6) . .
O12 N11 O11 122.0(6) . 2
O11 N11 O11 116.0(13) . 2
N1 C11 C12 135.1(7) . .
N1 C11 C16 121.0(8) . .
C12 C11 C16 103.9(6) . .
C11 C12 C17 101.8(5) . .
C11 C12 C13 104.7(6) . .
C17 C12 C13 102.5(5) . .
C12 C13 C14 102.9(6) . .
C13 C14 C15 104.7(5) . .
C151 C15 C16 116.7(7) . .
C151 C15 C17 119.3(6) . .
C16 C15 C17 100.4(6) . .
C151 C15 C14 114.8(6) . .
C16 C15 C14 102.2(6) . .
C17 C15 C14 100.8(6) . .
O1 C16 C15 128.5(8) . .
O1 C16 C11 125.4(8) . .
C15 C16 C11 106.1(7) . .
C171 C17 C12 112.8(5) . .
C171 C17 C172 108.5(5) . .
C12 C17 C172 113.2(5) . .
C171 C17 C15 112.6(5) . .
C12 C17 C15 95.4(5) . .
C172 C17 C15 113.9(5) . .
N1 Ag1 N1 83.1(3) 2 .
N1 Ag1 O11 150.3(2) 2 .
N1 Ag1 O11 118.8(2) . .
N1 Ag1 O11 118.8(2) 2 2
N1 Ag1 O11 150.3(2) . 2
O11 Ag1 O11 51.2(3) . 2
C11 N1 C1 120.9(7) . .
C11 N1 Ag1 117.4(5) . .
C1 N1 Ag1 121.0(5) . .
C6 C1 C2 118.9(8) . .
C6 C1 N1 116.8(8) . .
C2 C1 N1 124.2(8) . .
C3 C2 C1 120.0(8) . .
C2 C3 C4 121.1(8) . .
C5 C4 C3 120.0(8) . .
C5 C4 N2 121.1(8) . .
C3 C4 N2 118.8(8) . .
C4 C5 C6 119.4(8) . .
C1 C6 C5 120.6(9) . .
C21 N2 C4 121.3(7) . .
C21 N2 Ag2 116.4(5) . .
C4 N2 Ag2 122.2(5) . .
N2 Ag2 N2 93.2(3) . 2_556
N2 Ag2 O21 139.6(2) . 2_556
N2 Ag2 O21 118.3(2) 2_556 2_556
N2 Ag2 O21 118.3(2) . .
N2 Ag2 O21 139.6(2) 2_556 .
O21 Ag2 O21 52.1(4) 2_556 .
N2 C21 C22 136.2(7) . .
N2 C21 C26 120.1(8) . .
C22 C21 C26 103.6(7) . .
C21 C22 C27 100.7(5) . .
C21 C22 C23 104.1(6) . .
C27 C22 C23 101.9(6) . .
C24 C23 C22 104.2(6) . .
C23 C24 C25 103.6(6) . .
C251 C25 C26 113.4(7) . .
C251 C25 C27 118.9(6) . .
C26 C25 C27 101.0(6) . .
C251 C25 C24 116.7(6) . .
C26 C25 C24 102.1(6) . .
C27 C25 C24 102.3(6) . .
O2 C26 C25 130.6(8) . .
O2 C26 C21 124.7(8) . .
C25 C26 C21 104.6(7) . .
C25 C27 C22 96.7(5) . .
C25 C27 C271 112.4(6) . .
C22 C27 C271 112.3(6) . .
C25 C27 C272 112.8(6) . .
C22 C27 C272 113.8(5) . .
C271 C27 C272 108.5(6) . .
N21 O21 Ag2 94.5(8) . .
O22 N21 O21 120.6(8) . 2_556
O22 N21 O21 120.6(8) . .
O21 N21 O21 118.9(15) 2_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O11 N11 1.253(8) .
O11 Ag1 2.461(8) .
N11 O12 1.237(15) .
N11 O11 1.253(8) 2
O1 C16 1.211(10) .
C11 N1 1.279(9) .
C11 C12 1.507(10) .
C11 C16 1.522(10) .
C12 C17 1.543(8) .
C12 C13 1.549(9) .
C13 C14 1.557(9) .
C14 C15 1.572(10) .
C15 C151 1.502(9) .
C15 C16 1.503(12) .
C15 C17 1.567(9) .
C17 C171 1.520(9) .
C17 C172 1.545(8) .
Ag1 N1 2.413(7) 2
Ag1 N1 2.413(7) .
Ag1 O11 2.461(8) 2
N1 C1 1.421(10) .
C1 C6 1.384(11) .
C1 C2 1.404(11) .
C2 C3 1.362(10) .
C3 C4 1.384(10) .
C4 C5 1.377(11) .
C4 N2 1.444(10) .
C5 C6 1.400(11) .
N2 C21 1.252(9) .
N2 Ag2 2.425(7) .
Ag2 N2 2.425(7) 2_556
Ag2 O21 2.461(8) 2_556
Ag2 O21 2.461(8) .
C21 C22 1.507(10) .
C21 C26 1.553(10) .
C22 C27 1.537(8) .
C22 C23 1.559(10) .
C23 C24 1.542(9) .
C24 C25 1.559(10) .
C25 C251 1.503(9) .
C25 C26 1.517(11) .
C25 C27 1.531(10) .
C26 O2 1.202(10) .
C27 C271 1.541(10) .
C27 C272 1.554(8) .
O21 N21 1.256(10) .
N21 O22 1.236(18) .
N21 O21 1.256(10) 2_556
