The Amide Group as Modulator of Crystalline and Liquid Crystalline Structures in Isocyano-Alkylanilide Silver(I) Complexes
Baena, María J.; Coco, Silverio; Espinet, Pablo; Crystal Growth & Design 15 (2015) 1611–; doi:10.1021/cg501160s

data_4512823
_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 &amp; 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/[\s^2^(Fo^2^)+(0.0247P)^2^+0.6416P] where P=(Fo^2^+2Fc^2^)/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