Establishing Amide...Amide Reliability and Synthon Transferability in the Supramolecular Assembly of Metal-Containing One-Dimensional Architectures
Christer B. Aakeröy; Benjamin M. T. Scott; Michelle M. Smith; Joaquin F. Urbina; John Desper; Inorganic Chemistry 48 (2009) 4052–4061; doi:10.1021/ic801992t

data_4302062
_publ_section_title
;
Establishing Amide...Amide Reliability and Synthon Transferability in
the Supramolecular Assembly of Metal-Containing One-Dimensional
Architectures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4052
_journal_page_last               4061
_journal_paper_doi               10.1021/ic801992t
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety
;
Cu (C17 H17 N3 O)2 (C5 H O2 F6)2 (C2 H3 N)2
;
_chemical_formula_sum            'C48 H42 Cu F12 N8 O6'
_chemical_formula_weight         1118.44
_chemical_name_systematic
;
Cu{[4-(5,6-dimethylbenzimidazol-1-yl)methyl]benzamide}2(F6-acac)2 (CH3CN)2
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                98.217(6)
_cell_angle_beta                 110.457(5)
_cell_angle_gamma                104.465(5)
_cell_formula_units_Z            1
_cell_length_a                   10.349(3)
_cell_length_b                   10.688(3)
_cell_length_c                   12.680(3)
_cell_measurement_reflns_used    3382
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.20
_cell_measurement_theta_min      4.20
_cell_volume                     1230.8(6)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13002
_diffrn_reflns_theta_full        29.95
_diffrn_reflns_theta_max         29.95
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             571
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.191
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         6946
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+1.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1650
_reflns_number_gt                5797
_reflns_number_total             6946
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801992t_si_002_03.cif
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4302062