#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:52:29 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179676 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/28/4512823.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_4512823
loop_
_publ_author_name
'Baena, María J.'
'Coco, Silverio'
'Espinet, Pablo'
_publ_section_title
;
 The Amide Group as Modulator of Crystalline and Liquid Crystalline
 Structures in Isocyano-Alkylanilide Silver(I) Complexes
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1611
_journal_paper_doi               10.1021/cg501160s
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C9 H8 Ag N3 O4'
_chemical_formula_weight         330.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.4990(4)
_cell_length_b                   9.3162(9)
_cell_length_c                   21.4233(13)
_cell_measurement_reflns_used    1252
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8771
_cell_measurement_theta_min      2.1817
_cell_volume                     1097.51(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4757
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.814
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2975
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.94
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    1.843
_exptl_absorpt_correction_T_max  0.700
_exptl_absorpt_correction_T_min  0.461
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
 CrysAlisPro, Agilent Technologies,
 Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
 (compiled May 16 2011,17:55:39)
 Analytical numeric absorption correction using a multifaceted crystal
             model based on expressions derived by R.C. Clark & J.S. Reid.
 (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_density_diffrn    1.997
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.2081
_exptl_crystal_size_mid          0.1033
_exptl_crystal_size_min          0.0444
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0247P)²+0.6416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                1641
_reflns_number_total             2055
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501160s_si_002.cif
_cod_data_source_block           mjb670-2
_cod_depositor_comments
'Adding full bibliography for 4512823--4512827.cif.'
_cod_original_cell_volume        1097.51(14)
_cod_database_code               4512823
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ag1 Ag 0.93632(10) 0.78855(7) 0.08250(3) 0.0611(2) Uani 1 1 d .
C1 C 0.6791(12) 0.7726(10) 0.1522(3) 0.062(2) Uani 1 1 d .
N1 N 0.5391(10) 0.7655(7) 0.1921(2) 0.0519(16) Uani 1 1 d .
C21 C 0.3641(12) 0.7522(9) 0.2399(3) 0.052(2) Uani 1 1 d .
C22 C 0.1887(13) 0.6491(8) 0.2355(3) 0.0503(19) Uani 1 1 d .
H22 H 0.1832 0.5880 0.2012 0.060 Uiso 1 1 calc R
C23 C 0.0187(13) 0.6367(8) 0.2830(3) 0.0507(19) Uani 1 1 d .
H23 H -0.1018 0.5669 0.2805 0.061 Uiso 1 1 calc R
C24 C 0.0267(11) 0.7267(8) 0.3338(3) 0.0394(15) Uani 1 1 d .
C25 C 0.2044(12) 0.8337(8) 0.3365(3) 0.0487(18) Uani 1 1 d .
H25 H 0.2069 0.8978 0.3698 0.058 Uiso 1 1 calc R
C26 C 0.3743(12) 0.8443(8) 0.2903(3) 0.052(2) Uani 1 1 d .
H26 H 0.4964 0.9132 0.2928 0.062 Uiso 1 1 calc R
N2 N -0.1442(8) 0.7178(7) 0.3824(2) 0.0436(13) Uani 1 1 d .
H2 H -0.1737 0.7959 0.4024 0.052 Uiso 1 1 calc R
C3 C -0.2653(13) 0.6019(9) 0.4008(3) 0.0492(18) Uani 1 1 d .
O1 O -0.2273(12) 0.4842(6) 0.3796(2) 0.0707(16) Uani 1 1 d .
C4 C -0.4488(14) 0.6260(9) 0.4524(3) 0.064(2) Uani 1 1 d .
H4A H -0.6059 0.5934 0.4389 0.096 Uiso 1 1 calc R
H4B H -0.4568 0.7265 0.4621 0.096 Uiso 1 1 calc R
H4C H -0.4002 0.5736 0.4888 0.096 Uiso 1 1 calc R
N3 N 1.3247(10) 0.5735(7) 0.0455(3) 0.0465(15) Uani 1 1 d .
O2 O 1.2545(8) 0.6913(6) 0.0268(2) 0.0537(13) Uani 1 1 d .
O3 O 1.2310(11) 0.5212(6) 0.0924(2) 0.0658(15) Uani 1 1 d .
O4 O 1.4817(10) 0.5099(6) 0.0158(3) 0.0813(19) 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'
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
C1 Ag1 O2 150.2(3) . .
C1 Ag1 O2 113.6(2) . 4_465
O2 Ag1 O2 81.43(9) . 4_465
C1 Ag1 O1 104.5(3) . 3_655
O2 Ag1 O1 88.27(19) . 3_655
O2 Ag1 O1 118.95(17) 4_465 3_655
N1 C1 Ag1 178.3(7) . .
C1 N1 C21 177.8(9) . .
C22 C21 C26 121.4(6) . .
C22 C21 N1 119.6(7) . .
C26 C21 N1 119.0(7) . .
C21 C22 C23 118.9(6) . .
C24 C23 C22 120.6(7) . .
C23 C24 C25 119.4(6) . .
C23 C24 N2 122.0(6) . .
C25 C24 N2 118.6(6) . .
C26 C25 C24 120.0(6) . .
C25 C26 C21 119.6(7) . .
C3 N2 C24 127.1(6) . .
O1 C3 N2 122.8(7) . .
O1 C3 C4 121.7(8) . .
N2 C3 C4 115.5(7) . .
C3 O1 Ag1 129.6(5) . 3_645
O4 N3 O3 121.9(7) . .
O4 N3 O2 118.8(6) . .
O3 N3 O2 119.2(6) . .
N3 O2 Ag1 114.8(4) . .
N3 O2 Ag1 104.0(4) . 4_565
Ag1 O2 Ag1 138.1(2) . 4_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 C1 2.061(7) .
Ag1 O2 2.304(5) .
Ag1 O2 2.552(4) 4_465
Ag1 O1 2.558(7) 3_655
C1 N1 1.152(8) .
N1 C21 1.411(8) .
C21 C22 1.364(10) .
C21 C26 1.381(9) .
C22 C23 1.387(9) .
C23 C24 1.374(9) .
C24 C25 1.398(9) .
C24 N2 1.405(7) .
C25 C26 1.364(9) .
N2 C3 1.328(9) .
C3 O1 1.205(9) .
C3 C4 1.514(10) .
O1 Ag1 2.558(7) 3_645
N3 O4 1.225(7) .
N3 O3 1.230(7) .
N3 O2 1.231(7) .
O2 Ag1 2.552(4) 4_565
