Self-assembly of halogen substituted phenazines
Lee, Dong-Chan; Cao, Bin; Jang, Kyoungmi; Forster, Paul M.; Journal of Materials Chemistry 20 (2010) 867–; doi:10.1039/b917601b

data_7211980
_publ_section_title
;
 Self-assembly of halogen substituted phenazines
;
_journal_issue                   5
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              867
_journal_paper_doi               10.1039/b917601b
_journal_volume                  20
_journal_year                    2010
_chemical_formula_sum            'C32 H46 Cl2 N2 O2'
_chemical_formula_weight         561.61
_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                90.125(6)
_cell_angle_beta                 91.359(6)
_cell_angle_gamma                97.340(6)
_cell_formula_units_Z            2
_cell_length_a                   5.421(2)
_cell_length_b                   9.800(4)
_cell_length_c                   29.833(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1571.5(11)
_computing_molecular_graphics    'Diamond 3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            14611
_diffrn_reflns_theta_full        26.77
_diffrn_reflns_theta_max         26.77
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6195
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             604
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.032
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0620P)^2^+0.1048P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1200
_reflns_number_gt                3788
_reflns_number_total             5164
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b917601b.txt
_cod_data_source_block           final
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1571.6(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7211980