Silver(I) coordination polymers based on a nano-sized bent bis(3-acetylenylphenyl-(4-cyanophenyl))oxadiazole ligand: the role of ligand isomerism and the templating effect of polyatomic anions and solvent intermediates.
Dong, Yu-Bin; Xu, Hong-Xia; Ma, Jian-Ping; Huang, Ru-Qi; Inorganic chemistry 45 (2006) 3325–3343; doi:10.1021/ic052158w

data_4350189
_publ_section_title
;
 Silver(I) coordination polymers based on a nano-sized bent
 bis(3-acetylenylphenyl-(4-cyanophenyl))oxadiazole ligand: the role of
 ligand isomerism and the templating effect of polyatomic anions and
 solvent intermediates.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3325
_journal_page_last               3343
_journal_paper_doi               10.1021/ic052158w
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C47 H31 Ag Cl N4 O5'
_chemical_formula_weight         875.08
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.553(3)
_cell_angle_beta                 82.615(3)
_cell_angle_gamma                71.626(3)
_cell_formula_units_Z            2
_cell_length_a                   10.2064(19)
_cell_length_b                   12.622(2)
_cell_length_c                   17.865(3)
_cell_measurement_reflns_used    2217
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.232
_cell_measurement_theta_min      2.319
_cell_volume                     2082.2(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0768
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11401
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  0.9155
_exptl_absorpt_correction_T_min  0.6861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             890
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.409
_refine_diff_density_rms         '0.074 End ===='
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         7624
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0564
_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^)+(0.0589P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1289
_reflns_number_gt                4796
_reflns_number_total             7624
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic052158wsi20051219_053724.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2082.1(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4350189