Supramolecular self-assembly and anion-dependence of copper(II) complexes with cationic dihydro-imidazo phenanthridinium (DIP)-containing ligands
Song, Yu-Fei; Kitson, Phil J.; Long, De-Liang; Parenty, Alexis D. C.; Thatcher, Robert J.; Cronin, Leroy; CrystEngComm 10 (2008) 1243–; doi:10.1039/b802541j

data_7202014
_publ_section_title
;
 Supramolecular self-assembly and anion-dependence of copper(II)
 complexes with cationic dihydro-imidazo phenanthridinium
 (DIP)-containing ligands
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1243
_journal_paper_doi               10.1039/b802541j
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C21 H18 Br3 Cu N3'
_chemical_formula_weight         615.65
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.773(8)
_cell_angle_beta                 104.342(8)
_cell_angle_gamma                100.370(8)
_cell_formula_units_Z            4
_cell_length_a                   11.867(4)
_cell_length_b                   13.477(5)
_cell_length_c                   14.980(5)
_cell_measurement_reflns_used    1012
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      21.9
_cell_measurement_theta_min      2.6
_cell_volume                     2139.1(13)
_computing_cell_refinement       Apex
_computing_data_collection       Apex
_computing_data_reduction        Apex
_computing_molecular_graphics    Mercury
_computing_publication_material  Wingx
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.678
_diffrn_measured_fraction_theta_max 0.678
_diffrn_measurement_device_type  'Bruker Apex CCD'
_diffrn_measurement_method       '\w & \p'
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0952
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5690
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    6.637
_exptl_absorpt_correction_T_max  0.6915
_exptl_absorpt_correction_T_min  0.2773
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.21
_refine_diff_density_min         -0.94
_refine_diff_density_rms         0.26
_refine_ls_extinction_coef       none
_refine_ls_extinction_expression none
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0810
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1403P)^2^+38.0577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2231
_refine_ls_wR_factor_ref         0.2489
_reflns_number_gt                2906
_reflns_number_total             4038
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802541j.txt
_cod_data_source_block           ys03701
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2139.1(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7202014