AgC(CN)3- Based Coordination Polymers
Brendan F. Abrahams; Stuart R. Batten; Bernard F. Hoskins; Richard Robson; Inorganic Chemistry 42 (2003) 2654–2664; doi:10.1021/ic026189s

data_4313491
_publ_contact_author
;
    Dr. S.R. Batten
    School of Chemistry
    Monash University 3800
    AUSTRALIA
;
_publ_contact_author_email       'stuart.batten@sci.monash.edu.au '
_publ_contact_author_fax         ' +61 3 9905 4597 '
_publ_contact_author_phone       ' +61 3 9905 4606 '
_publ_section_title
;
 AgC(CN)3- Based Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2654
_journal_page_last               2664
_journal_paper_doi               10.1021/ic026189s
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C6 H3 Ag N4'
_chemical_formula_weight         238.99
_chemical_name_systematic
; 
 (acetonitrile)(tricyanomethanide)silver(I)
;
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_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                   5.961(1)
_cell_length_b                   17.493(3)
_cell_length_c                   8.049(2)
_cell_measurement_temperature    295(2)
_cell_volume                     839.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4F'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0965
_diffrn_reflns_av_sigmaI/netI    0.1800
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1301
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.340
_exptl_absorpt_correction_T_max  0.7049
_exptl_absorpt_correction_T_min  0.5434
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_density_meas      1.91(1)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       needle
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       0.014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         791
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0665
_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^)+(0.0862P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1581
_reflns_number_gt                470
_reflns_number_total             791
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026189ssi20030113_124126_1.cif
_cod_data_source_block           agtcmmecn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4313491