Ag(I) and Cu(II) discrete and polymeric complexes based on single- and double-armed oxadiazole-bridging organic clips.
Dong, Yu-Bin; Sun, Ting; Ma, Jian-Ping; Zhao, Xia-Xia; Huang, Ru-Qi; Inorganic chemistry 45 (2006) 10613–10628; doi:10.1021/ic0612552

data_4350570
_publ_section_title
;
 Ag(I) and Cu(II) discrete and polymeric complexes based on single- and
 double-armed oxadiazole-bridging organic clips.
;
_journal_issue                   26
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10613
_journal_page_last               10628
_journal_paper_doi               10.1021/ic0612552
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C88 H68 Cl4 Cu4 N12 O36'
_chemical_formula_weight         2265.50
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'F d d 2'
_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            8
_cell_length_a                   44.24(3)
_cell_length_b                   19.128(14)
_cell_length_c                   25.97(3)
_cell_measurement_reflns_used    3495
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.649
_cell_measurement_theta_min      2.541
_cell_volume                     21976(3)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0697
_diffrn_reflns_av_sigmaI/netI    0.1176
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            18919
_diffrn_reflns_theta_full        25.16
_diffrn_reflns_theta_max         25.16
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.943
_exptl_absorpt_correction_T_max  0.7985
_exptl_absorpt_correction_T_min  0.7043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9216
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.432
_refine_diff_density_rms         '0.096 End ===='
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         7567
_refine_ls_number_restraints     486
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1175P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1679
_refine_ls_wR_factor_ref         0.1997
_reflns_number_gt                3706
_reflns_number_total             7567
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0612552si20060706_013537.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' 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        21976(34)
_cod_original_sg_symbol_H-M      Fdd2
_cod_database_code               4350570