Poly[μ-bromido-μ-(2,2-dimethylpropane-1,3-diyl diisocyanide)-silver(I)]: a powder diffraction study
Al-Ktaifani, Mahmoud; Rukiah, Mwaffak; Acta Crystallographica, Section E 66 (2010) m1555–m1556; doi:10.1107/S1600536810044703

data_2017770
_publ_section_title
;
 Poly[\m-bromido-\m-(2,2-dimethylpropane-1,3-diyl
 diisocyanide)-silver(I)]: a powder diffraction study
;
_journal_coeditor_code           ER2080
_journal_issue                   12
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m1555
_journal_page_last               m1556
_journal_paper_doi               10.1107/S1600536810044703
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ag Br (C7 H10 N2)]'
_chemical_formula_moiety         'C7 H10 Ag Br N2'
_chemical_formula_structural     'Ag (C N C H2(CH3)2C H2 N C)] Br'
_chemical_formula_sum            'C7 H10 Ag Br N2'
_chemical_formula_weight         309.94
_chemical_name_systematic
;
Poly[\m-bromido-\m-(2,2-dimethylpropane-1,3-diyl diisocyanide)-silver(I)]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   16.24649(13)
_cell_length_b                   16.59379(12)
_cell_length_c                   7.40433(4)
_cell_measurement_temperature    298
_cell_volume                     1996.14(2)
_computing_cell_refinement       'GSAS (Larson & Von Dreele, 2004)'
_computing_data_collection       'WinXPOW (Stoe & Cie, 1999)'
_computing_data_reduction        'WinXPOW (Stoe & Cie, 1999)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'publCIF  (Westrip, 2010)'
_computing_structure_refinement  'GSAS (Larson & Von Dreele, 2004)'
_computing_structure_solution    'FOX (Favre-Nicolin & \<Cern\'y, 2002)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'STOE STADI P Transmission'
_diffrn_radiation_monochromator  'Ge 111'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.5406
_exptl_absorpt_coefficient_mu    20.432
_exptl_absorpt_correction_T_max  0.19196
_exptl_absorpt_correction_T_min  0.13846
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details
;
function for a flat plate sample in transmission geometry
absorption correction 'GSAS (Larson & Von Dreele, 2004)'
;
_exptl_crystal_density_diffrn    2.063
_exptl_crystal_F_000             1184.0
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  White
_pd_char_particle_morphology     'fine powder visual estimate'
_pd_instr_dist_mono/spec         130
_pd_instr_dist_spec/detc         220
_pd_instr_dist_src/mono          260
_pd_instr_location
;
Chemistry Department
 Atomic Energy Commission
 Damascus
 P.O.Box 6091
 Syrian Arab Republic
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        89.98
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        4250
_pd_meas_scan_method             step
_pd_phase_name                   AgBrDis
_pd_prep_pressure                101.3
_pd_prep_temperature             298
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        89.95002
_pd_proc_2theta_range_min        4.97002
_pd_proc_info_data_reduction     none
_pd_proc_info_datetime           2010-03-14T09:25:34
_pd_proc_info_excluded_regions   ' none'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 20 terms.
 Shifted Chebyshev function of 1st kind
      1:    1519.26     2:   -1446.56     3:    737.807     4:   -254.400
      5:    19.2069     6:    34.2759     7:   -57.6962     8:    44.0465
      9:    4.23667    10:    15.2262    11:   -36.4418    12:    19.8416
     13:    11.6080    14:   -21.7772    15:    7.42188    16:    2.13196
     17:   -8.09916    18:    10.4475    19:   -3.62142    20:    2.86699
;
_pd_proc_ls_pref_orient_corr     'Spherical harmonics function'
_pd_proc_ls_prof_R_factor        0.0198
_pd_proc_ls_prof_wR_expected     0.0214
_pd_proc_ls_prof_wR_factor       0.0270
_pd_proc_number_of_points        4250
_pd_proc_wavelength              1.54060
_pd_spec_mounting                '  drifted powder between two Mylar foils'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              7.0
_pd_spec_size_equat              7.0
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.180
_refine_ls_goodness_of_fit_all   1.28
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_restraints     40
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_reflns_number_total             824
_cod_data_source_file            er2080.cif
_cod_data_source_block           I
_cod_database_code               2017770