μ-Bromido-dibromido-μ-hydroxido-bis[(4<i>S</i>)-2-halo-6-(4-isopropyl-4,5-dihydrooxazol-2-yl)pyridine]dicopper(II) (halo: Cl/Br = 3:1)
Laungani, Andy Ch.; Keller, Manfred; Breit, Bernhard; Acta Crystallographica Section E 64 (2008) m24–m25; doi:10.1107/S1600536807058862

data_2217319
_publ_section_title
;\m-Bromido-dibromido-\m-hydroxido-bis[(4<i>S</i>)-2-halo-6-(4-isopropyl-4,5-dihydrooxazol-2-yl)pyridine]dicopper(II)
 (halo: Cl/Br = 3:1)
;
_journal_coeditor_code           SK3162
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m24
_journal_page_last               m25
_journal_paper_doi               10.1107/S1600536807058862
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu2 Br3 (O H) (C11 H13 Br0.5 Cl1.5 N2 O)2]'
_chemical_formula_moiety
'0.75 (C22 H27 Br3 Cl2 Cu2 N4 O3), 0.25 (C22 H27 Br5 Cu2 N4 O3)'
_chemical_formula_sum            'C22 H27 Br3.5 Cl1.5 Cu2 N4 O3'
_chemical_formula_weight         855.42
_chemical_name_systematic
;
\m-Bromido-dibromido-bis[(4<i>S</i>)-2-(bromo/chloro)-
6-(4-isopropyl-4,5-dihydrooxazol-2-yl)pyridine]-\m-hydroxido-dicopper(II)
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.9850(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.2485(5)
_cell_length_b                   7.98620(10)
_cell_length_c                   17.9187(4)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     2881.63(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997--2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material
'SHELXL97 (Sheldrick, 1997) and local programs'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'long-fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16751
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    6.499
_exptl_absorpt_correction_T_max  0.521
_exptl_absorpt_correction_T_min  0.313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SORTAV; Blessing 1995)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.972
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.901
_refine_ls_abs_structure_details 'Flack (1983), 2880 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.002(7)
_refine_ls_extinction_coef       0.00132(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         6381
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0381P)^2^+2.2361P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0702
_reflns_number_gt                6086
_reflns_number_total             6381
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sk3162.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C22 H27 Br3.50 Cl1.50 Cu2 N4 O3'
_cod_database_code               2217319
_cod_database_fobs_code          2217319