Syntheses, crystal structures and magnetic properties of polynuclear 1,4,5,8,9,12-hexaazatriphenylene (hat)-bridged copper(II) complexes
Grove, Hilde; Sletten, Jorunn; Julve, Miguel; Lloret, Francesc; Journal of the Chemical Society, Dalton Transactions  (2001) 1029–; doi:10.1039/b009647o

data_7010485
_publ_section_title
;
 Syntheses, crystal structures and magnetic properties of polynuclear
 1,4,5,8,9,12-hexaazatriphenylene (hat)-bridged copper(II) complexes
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1029
_journal_paper_doi               10.1039/b009647o
_journal_year                    2001
_chemical_compound_source        'synthesized by H. Grove'
_chemical_formula_analytical     'C12 H12 Cl4 Cu2 N6 O3'
_chemical_formula_structural     '[Cu4 (C12 H6 N6)2 Cl8]n . 6n (H2 O)'
_chemical_formula_sum            'C12 H12 Cl4 Cu2 N6 O3'
_chemical_formula_weight         557.16
_chemical_name_systematic
; 
? 
;
_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 if bound to C,difmap if bound to O'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                85.725(2)
_cell_angle_beta                 78.736(2)
_cell_angle_gamma                78.5590(10)
_cell_formula_units_Z            2
_cell_length_a                   6.7729(3)
_cell_length_b                   11.7016(5)
_cell_length_c                   11.7080(5)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      4
_cell_volume                     891.33(7)
_computing_cell_refinement       'SAINT, version 4.0'
_computing_data_collection       'SMART, version 4.0'
_computing_data_reduction        'SAINT, version 4.0'
_computing_molecular_graphics    'XP, version 4.3, 1992'
_computing_publication_material  'CIFTAB, Sheldrick, 1993'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       '2K SMART CCD'
_diffrn_measurement_method       \w
_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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12268
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        1
_diffrn_standards_number
;
50 first frames remeasured at end of experiment
;
_exptl_absorpt_coefficient_mu    3.014
_exptl_absorpt_correction_T_max  'see above'
_exptl_absorpt_correction_T_min
'ratio of min to max transmission == 0.881263'
_exptl_absorpt_correction_type   'empirical, SADABS version 2.01'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    2.076
_exptl_crystal_description       'irregular prism'
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.052
_refine_ls_goodness_of_fit_obs   1.130
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_restrained_S_obs      1.130
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_obs          0.0398
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w==1/[\s^2^(Fo^2^)+(0.0303P)^2^+0.9784P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0877
_refine_ls_wR_factor_obs         0.0761
_reflns_number_observed          2723
_reflns_number_total             3893
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b009647o.txt
_cod_data_source_block           cuhatcl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w==1/[\s^2^(Fo^2^)+(0.0303P)^2^+0.9784P] where P==(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w==1/[\s^2^(Fo^2^)+(0.0303P)^2^+0.9784P] where P==(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7010485