Supramolecular interactions in a copper(II) 4'-(4-bromophenyl)-2,2':6',2''-terpyridine complex
Chenneberg, Ludwig; Ferreira, Janaina G.; Hanan, Garry S.; Acta Crystallographica Section C 67 (2011) m81–m84; doi:10.1107/S0108270111004641

data_2018033
_publ_section_title
;
 Supramolecular interactions in a copper(II)
 4'-(4-bromophenyl)-2,2':6',2''-terpyridine complex
;
_journal_coeditor_code           GG3247
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m81
_journal_page_last               m84
_journal_paper_doi               10.1107/S0108270111004641
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C F3 O3 S) Cl (C21 H14 Br N3)]'
_chemical_formula_moiety         'C22 H14 Br Cl Cu F3 N3 O3 S'
_chemical_formula_sum            'C22 H14 Br Cl Cu F3 N3 O3 S'
_chemical_formula_weight         636.32
_chemical_name_systematic
;
[4'-(4-bromophenyl)-2,2':6',2''-
terpyridine]chlorido(trifluoromethanesulfonato)copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 93.8840(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7841(2)
_cell_length_b                   16.3043(4)
_cell_length_c                   18.2533(4)
_cell_measurement_reflns_used    28837
_cell_measurement_temperature    150
_cell_measurement_theta_max      69.36
_cell_measurement_theta_min      3.64
_cell_volume                     2311.28(10)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
UdMX (Maris, 2004) and XPREP (Bruker, 2008)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_av_sigmaI/netI    0.017
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47414
_diffrn_reflns_theta_full        69.61
_diffrn_reflns_theta_max         69.61
_diffrn_reflns_theta_min         3.64
_exptl_absorpt_coefficient_mu    5.779
_exptl_absorpt_correction_T_max  0.7070
_exptl_absorpt_correction_T_min  0.4519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.331
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4344
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0486P)^2^+0.8516P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                4016
_reflns_number_total             4344
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3247.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2018033
_cod_database_fobs_code          2018033