Crystal structure of tetrakis(μ-betaine-O,O')dibromodicopper (II) dibromide dihydrate, [Cu~2~{(CH~3~)~3~NCH~2~COO}~4~Br~2~]Br~2~ · 2H~2~O, with a propeller-shaped dinuclear copper complex
Wiehl, L.; Schreuer, J.; Stojic, A.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 527–528; doi:

data_8102075
_publ_section_title
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Crystal structure of tetrakis(\m-betaine-O,O')dibromodicopper
(II) dibromide dihydrate, [Cu~2~{(CH~3~)~3~NCH~2~COO}~4~Br~2~]Br~2~ 
&#x00B7; 2H~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              527
_journal_page_last               528
_journal_volume                  221
_journal_year                    2006
_chemical_formula_structural     '[Cu2((CH3)3NCH2COO)4Br2]Br2 &#x00B7; 2H2O'
_chemical_formula_sum            'C20 H48 Br4 Cu2 N4 O10'
_chemical_formula_weight         951.34
_chemical_name_systematic
; 
tetrakis(\m-betaine-O,O')dibromo-dicopper(II) dibromide dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 108.194(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.3039(7)
_cell_length_b                   14.7663(9)
_cell_length_c                   11.3239(7)
_cell_measurement_reflns_used    1746
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      3.79
_cell_volume                     1795.7(2)
_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 0.955
_diffrn_measured_fraction_theta_max 0.955
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12155
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.79
_exptl_absorpt_coefficient_mu    5.683
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3499
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0607P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0846
_reflns_number_gt                2900
_reflns_number_total             3499
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1913.cff
_cod_data_source_block           b2cb1w
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0607P)^2^+0.0000P] 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^)+(0.0607P)^2^+0.0000P] 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_cell_volume        1795.65(19)
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_database_code               8102075