Factors Influencing Tetranuclear [2 x 2] Grid vs Dinuclear Side-by-Side Structures for Silver(I) Complexes of Pyridazine-Based Bis-Bidentate Ligands
Jason R. Price; Nicholas G. White; Alejandro Perez-Velasco; Geoffrey B. Jameson; Christopher A. Hunter; Sally Brooker; Inorganic Chemistry 47 (2008) 10729–10738; doi:10.1021/ic800959s

data_4306041
_publ_section_title
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Factors Influencing Tetranuclear [2 x 2] Grid vs Dinuclear Side-by-Side
Structures for Silver(I) Complexes of Pyridazine-Based Bis-Bidentate Ligands
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10729
_journal_page_last               10738
_journal_paper_doi               10.1021/ic800959s
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C178 H162 Ag8 B7 F28 N32 O16'
_chemical_formula_weight         4476.03
_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                 130.615(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   60.305(3)
_cell_length_b                   21.3256(10)
_cell_length_c                   46.174(3)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    83(2)
_cell_measurement_theta_max      26.352
_cell_measurement_theta_min      2.260
_cell_volume                     45077(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      83(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa Apex II area detector'
_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  0.0869
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_h_min       -63
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            295222
_diffrn_reflns_theta_full        21.97
_diffrn_reflns_theta_max         21.97
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE (Bruker AXS Inc.)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             17960
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2392
_refine_ls_number_reflns         27431
_refine_ls_number_restraints     2345
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0810
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1619P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2269
_refine_ls_wR_factor_ref         0.2463
_reflns_number_gt                17388
_reflns_number_total             27431
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800959s_si_001_2.cif
_cod_data_source_block           jrp69agc_squeezetwinfinal
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_cell_volume        45076(4)
_cod_database_code               4306041