Coordination networks constructed with the multinuclear silver-ethynide supramolecular synthon 4-nitrophenyl-C[triple bond]C subset Ag(n) (n = 3, 4, 5).
Wang, Siegfried M. J.; Zhao, Liang; Mak, Thomas C. W.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 2108–2121; doi:10.1039/b917789b

data_7024489
_publ_section_title
;
 Coordination networks constructed with the multinuclear silver-ethynide
 supramolecular synthon 4-nitrophenyl-C[triple bond]C subset Ag(n) (n = 3,
 4, 5).
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2108
_journal_page_last               2121
_journal_paper_doi               10.1039/b917789b
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
'(Ag C8 H4 N O2), (Ag2 C5 F6 O4), (Ag C2 F3 O2), (H2 O)'
_chemical_formula_sum            'C15 H6 Ag4 F9 N O9'
_chemical_formula_weight         946.69
_chemical_name_common            'Compound 12'
_chemical_name_systematic
;
?
;
_space_group_IT_number           154
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   11.6936(4)
_cell_length_b                   11.6936(4)
_cell_length_c                   28.6993(11)
_cell_measurement_reflns_used    363
_cell_measurement_temperature    296(2)
_cell_volume                     3398.6(2)
_computing_cell_refinement       'BrukerAXS APEX Suite 2.1.4'
_computing_data_collection       'BrukerAXS APEX Suite 2.1.4'
_computing_data_reduction        'BrukerAXS APEX Suite 2.1.4'
_computing_molecular_graphics    'BrukerAXS APEX Suite 2.1.4'
_computing_publication_material  'BrukerAXS APEX Suite 2.1.4'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'BrukerAXS Kappa APEX2 CCD'
_diffrn_measurement_method       'Phi scan and Omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            47055
_diffrn_reflns_theta_full        66.05
_diffrn_reflns_theta_max         66.05
_diffrn_reflns_theta_min         4.63
_exptl_absorpt_coefficient_mu    28.520
_exptl_absorpt_correction_T_max  0.0529
_exptl_absorpt_correction_T_min  0.0346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    2.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Block (Hexagon)'
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.064(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         3925
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0352P)^2^+15.8222P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                3805
_reflns_number_total             3925
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b917789b.txt
_cod_data_source_block           729723
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P3(2)21
_cod_database_code               7024489