Crystal structure of bis(hydrogenbetaine) tetrachlorocuprate(II) monohydrate, [(CH~3~)~3~NCH~2~COOH]~2~[CuCl~4~] · H~2~O
Schreuer, J.; Wiehl, L.; Wagner, A.; Hofmann, P.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 525–526; doi:

data_8102074
_publ_section_title
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Crystal structure of bis(hydrogenbetaine) tetrachlorocuprate(II) monohydrate, 
[(CH~3~)~3~NCH~2~COOH]~2~[CuCl~4~] &#x00B7; H~2~O
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_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              525
_journal_page_last               526
_journal_volume                  221
_journal_year                    2006
_chemical_formula_structural     '((CH3)3NCH2COOH)2[CuCl4] &#x00B7; H2O'
_chemical_formula_sum            'C10 H26 Cl4 Cu N2 O5'
_chemical_formula_weight         459.67
_chemical_name_systematic
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bis-hydrogenbetaine tetrachlorocuprate(II) monohydrate 
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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 105.013(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0527(15)
_cell_length_b                   9.1089(7)
_cell_length_c                   16.4085(17)
_cell_measurement_reflns_used    1412
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      3.74
_cell_volume                     2028.7(4)
_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    '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 0.927
_diffrn_measured_fraction_theta_max 0.927
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28624
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.74
_exptl_absorpt_coefficient_mu    1.622
_exptl_absorpt_correction_T_max  1.0569
_exptl_absorpt_correction_T_min  0.9670
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'amber yellow'
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         3944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+1.4402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0854
_reflns_number_gt                3186
_reflns_number_total             3944
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1912.cff
_cod_data_source_block           bcchcw
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+1.4402P] 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^)+(0.0358P)^2^+1.4402P] 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        2028.7(3)
_cod_original_sg_symbol_H-M      P12(1)/n1
_cod_database_code               8102074