Crystal structure of tetrakis(μ-betaine-O,O')dibromodicopper (II) tetrabromocuprate(II) monohydrate, [Cu~2~{(CH~3~)~3~NCH~2~COO}~4~Br~2~] [CuBr~4~] · H~2~O, with a propeller-shaped dinuclear copper complex
Schreuer, J.; Wiehl, L.; Biehler, J.; Hofmann, P.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 529–531; doi:

data_8102076
_publ_section_title
;
Crystal structure of tetrakis(\m-betaine-O,O')dibromodicopper
(II) tetrabromocuprate(II) monohydrate, [Cu~2~{(CH~3~)~3~NCH~2~COO}~4~Br~2~]
[CuBr~4~] &#x00B7; H~2~O, with a propeller-shaped dinuclear copper 
complex
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_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              529
_journal_page_last               531
_journal_volume                  221
_journal_year                    2006
_chemical_formula_structural
'[Cu2((CH3)3NCH2COO)4Br2][CuBr4] &#x00B7; H2O'
_chemical_formula_sum            'C20 H46 Br6 Cu3 N4 O9'
_chemical_formula_weight         1156.69
_chemical_name_systematic
; tetrakis(\m-betaine-O,O')dibromo-dicopper(II) tetrabromocuprate(II) 
  monohydrate
;
_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                64.610(9)
_cell_angle_beta                 75.233(6)
_cell_angle_gamma                74.823(7)
_cell_formula_units_Z            2
_cell_length_a                   11.6813(7)
_cell_length_b                   13.2849(14)
_cell_length_c                   14.7189(13)
_cell_measurement_reflns_used    2236
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      3.74
_cell_volume                     1964.7(3)
_computing_cell_refinement       'CrysAlis RED 1.171.29.9 beta'
_computing_data_collection       'CrysAlis CCD 1.171.29.9 beta'
_computing_data_reduction        'CrysAlis RED 1.171.29.9 beta'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997); Accelrys MS Modeling 4.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur3 & Sapphire3 CCD'
_diffrn_measurement_method       phi/omega
_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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27926
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.74
_exptl_absorpt_coefficient_mu    7.754
_exptl_absorpt_correction_T_max  1.1993
_exptl_absorpt_correction_T_min  0.6884
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1126
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         7214
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.958
_refine_ls_shift/su_mean         0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0542P)^2^+0.4588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                5939
_reflns_number_total             7214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1914.cff
_cod_data_source_block           b4cb3w
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0542P)^2^+0.4588P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0542P)^2^+0.4588P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102076