A case of four-coordinate silver(i) adopting a high energy planar geometry. Experiment and theory
Chowdhury, Shubhamoy; Drew, Michael G. B.; Datta, Dipankar; New Journal of Chemistry 27 (2003) 831–; doi:10.1039/b211898j

data_7050514
_publ_section_title
;
 A case of four-coordinate silver(i) adopting a high energy planar
 geometry. Experiment and theory
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              831
_journal_paper_doi               10.1039/b211898j
_journal_volume                  27
_journal_year                    2003
_chemical_formula_moiety         '[Ag(MeL)]n(ClO4)n'
_chemical_formula_sum            'C16 H16 Ag Cl N6 O4'
_chemical_formula_weight         499.67
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 100.172(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.46(3)
_cell_length_b                   5.612(11)
_cell_length_c                   18.46(3)
_cell_measurement_reflns_used    4974
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.88
_cell_volume                     1882(6)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1991)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,1994)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o intervals, counting time 2 min.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4974
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.88
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    1.249
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.443
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.142
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.318
_refine_ls_extinction_coef       0.028(6)
_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   1.168
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         1785
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.284
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1969P)^2^+1.7140P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2010
_refine_ls_wR_factor_ref         0.2705
_reflns_number_gt                1546
_reflns_number_total             1785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b211898j.txt
_cod_data_source_block           (2)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1969P)^2^+1.7140P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1969P)^2^+1.7140P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1882(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C16 H16 Ag Cl N6 O4   '
_cod_database_code               7050514