Di-μ-bromido-bis[bromido(di-2-pyridylmethanediol-κ^2^<i>N</i>,<i>N</i>')copper(II)] dihydrate
Westcott, Barry L.; Kopp-Vaughn, Kristin M.; Daniels, Lee M.; Zeller, Matthias; Acta Crystallographica Section E 64 (2008) m1122–m1123; doi:10.1107/S1600536808024203

data_2219319
_publ_section_title
;Di-\m-bromido-bis[bromido(di-2-pyridylmethanediol-\k^2^<i>N</i>,<i>N</i>')copper(II)]
 dihydrate
;
_journal_coeditor_code           FJ2132
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1122
_journal_page_last               m1123
_journal_paper_doi               10.1107/S1600536808024203
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu2 Br4 (C11 H10 N2 O2)2], 2H2 O'
_chemical_formula_moiety         'C22 H20 Br4 Cu2 N4 O4, 2(H2 O)'
_chemical_formula_sum            'C22 H24 Br4 Cu2 N4 O6'
_chemical_formula_weight         887.18
_chemical_name_systematic
;
Di-\m-bromido-bis[bromido(di-2-pyridylmethanediol-\k^2^N,N')copper(II)]
dihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.749(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.2685(7)
_cell_length_b                   9.1275(3)
_cell_length_c                   14.4731(4)
_cell_measurement_reflns_used    13358
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.83
_cell_measurement_theta_min      2.72
_cell_volume                     2760.34(15)
_computing_cell_refinement       'TwinSolve (Rigaku/MSC, 2002)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2004)'
_computing_data_reduction        'TwinSolve (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'CrystalStructure (Rigaku, 2006)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_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  0.058
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46376
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        <0.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.376
_exptl_absorpt_correction_T_max  0.38
_exptl_absorpt_correction_T_min  0.08
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TwinSolve; Rigaku/MSC, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.542
_refine_diff_density_min         -1.582
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         7508
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0753P)^2^+82.8356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1907
_refine_ls_wR_factor_ref         0.1983
_reflns_number_gt                6192
_reflns_number_total             7508
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2132.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/c'
_cod_database_code               2219319
_cod_database_fobs_code          2219319