Isosteric molecules in non-isomorphous structures: A new route to new structures. The example of 9,10-dihaloanthracene
Li, Qi; Hu, Chunhua; Haerter, Roland; Englert, Ulli; CrystEngComm 6 (2004) 83–; doi:10.1039/b401615g

data_7204851
_publ_section_title
;
 Isosteric molecules in non-isomorphous structures: A new route to new
 structures. The example of 9,10-dihaloanthracene
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              83
_journal_paper_doi               10.1039/b401615g
_journal_volume                  6
_journal_year                    2004
_chemical_formula_sum            'C14 H8 Br0.5 Cl1.5'
_chemical_formula_weight         269.33
_chemical_name_common            dichloroanthracene:dibromoanthracene
_chemical_name_systematic
;
dichloroanthracene:dibromoanthracene
;
_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                105.203(4)
_cell_angle_beta                 90.179(5)
_cell_angle_gamma                100.495(5)
_cell_formula_units_Z            2
_cell_length_a                   3.8629(9)
_cell_length_b                   8.743(2)
_cell_length_c                   16.515(4)
_cell_measurement_reflns_used    1018
_cell_measurement_temperature    120
_cell_measurement_theta_max      26.51
_cell_measurement_theta_min      3.04
_cell_volume                     528.5(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full .994
_diffrn_measured_fraction_theta_max .994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7278
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    2.340
_exptl_absorpt_correction_T_max  0.8533
_exptl_absorpt_correction_T_min  0.4546
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'fragment of needle'
_exptl_crystal_F_000             270
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         .465
_refine_diff_density_min         -.243
_refine_diff_density_rms         .081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2621
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0834
_reflns_number_gt                2160
_reflns_number_total             2621
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b401615g.txt
_cod_data_source_block           3a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] 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^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C14 H8 Br.50 Cl1.50'
_cod_database_code               7204851