Bis(2,2'-bipyridyl)bromidocopper(II) bromide bromoacetic acid hemihydrate
Liu, Yaru; Sun, Junshan; Wang, Xinli; Acta Crystallographica Section E 65 (2009) m1647–; doi:10.1107/S1600536809048995

data_2224168
_publ_section_title
;
 Bis(2,2'-bipyridyl)bromidocopper(II) bromide bromoacetic acid
 hemihydrate
;
_journal_coeditor_code           CV2644
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1647
_journal_paper_doi               10.1107/S1600536809048995
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu Br (C10 H8 N2)2] Br, C2 H3 Br O2, 0.5H2 O'
_chemical_formula_moiety
'C20 H16 Br Cu N4 +, Br -, C2 H3 Br O2, 0.5(H2 O)'
_chemical_formula_sum            'C22 H20 Br3 Cu N4 O2.5'
_chemical_formula_weight         683.69
_chemical_name_systematic
;
Bis(2,2'-bipyridyl)bromidocopper(II) bromide bromoacetic acid hemihydrate
;
_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                70.295(9)
_cell_angle_beta                 81.427(8)
_cell_angle_gamma                76.669(9)
_cell_formula_units_Z            2
_cell_length_a                   8.580(4)
_cell_length_b                   12.125(6)
_cell_length_c                   13.212(6)
_cell_measurement_reflns_used    1942
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.332
_cell_measurement_theta_min      2.447
_cell_volume                     1255.3(10)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.1133
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_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.673
_exptl_absorpt_correction_T_max  0.3203
_exptl_absorpt_correction_T_min  0.2810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            blue
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_R_factor_gt           0.0673
_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^)+(0.0930P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.1827
_reflns_number_gt                2689
_reflns_number_total             4384
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv2644.cif
_cod_data_source_block           I
_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 2.4.1 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 'Triclinic' changed to 'triclinic'
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_cell_volume        1255.3(11)
_cod_database_code               2224168
_cod_database_fobs_code          2224168