Simple linear asymmetrical complexes of silver(I): NC-Ag-NH3 and Br-Ag-NH3.
Chippindale, Ann M; Head, Laura E; Hibble, Simon J; Chemical communications (Cambridge, England)  (2008) 3010–3012; doi:10.1039/b803500h

data_7103195
_publ_section_title
;
 Simple linear asymmetrical complexes of silver(I): NC-Ag-NH3 and
 Br-Ag-NH3.
;
_journal_issue                   26
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3010
_journal_page_last               3012
_journal_paper_doi               10.1039/b803500h
_journal_year                    2008
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' Ag Br H3 N'
_chemical_formula_sum            'Ag Br H3 N'
_chemical_formula_weight         204.80
_chemical_name_systematic
;
Ag(Br)(NH3)
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             08-31-01
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 97.553(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.1931(3)
_cell_length_b                   5.8730(3)
_cell_length_c                   6.7570(4)
_cell_measurement_reflns_used    1400
_cell_measurement_temperature    100
_cell_measurement_theta_max      32
_cell_measurement_theta_min      5
_cell_volume                     164.955(18)
_computing_cell_refinement
;
CrysAlisPro
;
_computing_data_collection
;
CrysAlisPro, (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlisPro
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2001)
;
_computing_structure_solution
;
SIR92 (Altomare et al, 1994)
;
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type
;
Oxford Diffraction Gemini S Ultra
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1409
_diffrn_reflns_theta_full        30.006
_diffrn_reflns_theta_max         32.092
_diffrn_reflns_theta_min         4.616
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.922
_exptl_absorpt_correction_T_max  0.59
_exptl_absorpt_correction_T_min  0.14
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
ABSPACK; (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    4.123
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             184.000
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.03
_refine_diff_density_min         -2.45
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8882
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         464
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.009306
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method = Prince modified Chebychev polynomial, (Watkin, 1994)
W = [weight] * [1-(deltaF/6*sigmaF)^2]^2

30.4 -26.9 22.3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0295
_refine_ls_wR_factor_gt          0.0295
_refine_ls_wR_factor_ref         0.0295
_reflns_limit_h_max              5
_reflns_limit_h_min              -5
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                464
_reflns_number_total             575
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b803500h.txt
_cod_data_source_block           CRYSTALS3_cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 21/m 1 '
_cod_original_formula_sum        ' Ag Br H3 N '
_cod_database_code               7103195