A microporous framework from a magnetic molecular square: [Co(HAT)Cl2]4 (HAT = 1,4,5,8,9,11-hexaazatriphenylene)
Galán-Mascarós, José R.; Dunbar, Kim R.; Chemical Communications  (2001) 217–; doi:10.1039/b008209k

data_7111170
_publ_section_title
;
 A microporous framework from a magnetic molecular square: [Co(HAT)Cl2]4
 (HAT = 1,4,5,8,9,11-hexaazatriphenylene)
;
_journal_issue                   2
_journal_name_full               'Chemical Communications'
_journal_page_first              217
_journal_paper_doi               10.1039/b008209k
_journal_year                    2001
_chemical_formula_sum            'C48 H78 Cl8 Co4 N24 O27'
_chemical_formula_weight         1942.64
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           134
_symmetry_space_group_name_Hall  '-P 4ac 2bc'
_symmetry_space_group_name_H-M   'P 42/n n m :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            2
_cell_length_a                   17.663(3)
_cell_length_b                   17.663(3)
_cell_length_c                   12.171(3)
_cell_measurement_temperature    110(2)
_cell_volume                     3797.1(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97     (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32898
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    1.233
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1988
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       0.0000(10)
_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   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.2417
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          1.535
_refine_ls_shift/su_mean         0.132
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1420P)^2^+13.9602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2057
_refine_ls_wR_factor_ref         0.4082
_reflns_number_gt                783
_reflns_number_total             2469
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            b008209ksup1.cif
_cod_data_source_block           s2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_database_code               7111170