Complete and ‘incomplete’ [2 ×2] grids by self-assembly with a sterically hindered ditopic imidazole hydrazone ligand—structural and magnetic studies
Dawe, Louise N.; Thompson, Laurence K.; Dalton Transactions  (2008) 3610–3618; doi:10.1039/b800529j

data_7003846
_publ_section_title
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 Complete and &#x2018;incomplete&#x2019; [2 \\times 2] grids by
 self-assembly with a sterically hindered ditopic imidazole hydrazone
 ligand---structural and magnetic studies
;
_journal_issue                   27
_journal_name_full               'Dalton Transactions'
_journal_page_first              3610
_journal_page_last               3618
_journal_paper_doi               10.1039/b800529j
_journal_year                    2008
_chemical_formula_sum            'C22 H34.5 B2 Co2 F8 N12 O8.75'
_chemical_formula_weight         898.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                107.465(3)
_cell_angle_beta                 107.784(3)
_cell_angle_gamma                95.447(4)
_cell_formula_units_Z            2
_cell_length_a                   9.882(2)
_cell_length_b                   14.623(3)
_cell_length_c                   14.928(4)
_cell_measurement_reflns_used    6994
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.6329
_cell_measurement_theta_min      2.4002
_cell_volume                     1917.6(8)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_publication_material  'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18471
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  0.9356
_exptl_absorpt_correction_T_min  0.8491
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             913
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.330
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       0.0021(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         7865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0988
_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^)+(0.1591P)^2^+4.5988P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2752
_refine_ls_wR_factor_ref         0.2902
_reflns_number_gt                6636
_reflns_number_total             7865
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b800529j.txt
_cod_data_source_block           shelxl_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
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_formula_sum        'C22 H34.50 B2 Co2 F8 N12 O8.75 '
_cod_database_code               7003846