Cadmium(II) Chloride Adduct with an Olefinic Double Betaine: <i>catena</i>-Poly[tetraaquadiethanoltris[dichlorocadmium(II)] <i>cis</i>-bis(4-dimethylamino-1-pyridinio)butenedioate hydrate]
Wu, D.-D.; Mak, T. C. W.; Acta Crystallographica Section C 52 (1996) 526–529; doi:10.1107/S0108270195011760

data_2004633
_publ_section_title
;
 Cadmium(II) Chloride Adduct with an Olefinic Double Betaine:
 <i>catena</i>-Poly[tetraaquadiethanoltris[dichlorocadmium(II)]
 <i>cis</i>-bis(4-dimethylamino-1-pyridinio)butenedioate hydrate]
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              526
_journal_page_last               529
_journal_paper_doi               10.1107/S0108270195011760
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C22 H42 Cd3 Cl6 N4 O11'
_chemical_formula_weight         1088.5
_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_type_scat_source           IntTabIV
_cell_angle_alpha                95.81(2)
_cell_angle_beta                 98.05(2)
_cell_angle_gamma                112.63(1)
_cell_formula_units_Z            2
_cell_length_a                   10.082(1)
_cell_length_b                   10.746(2)
_cell_length_c                   19.155(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      6.0
_cell_volume                     1869.1(10)
_computing_cell_refinement       'P3/PC Diffractometer Program'
_computing_data_collection
'P3/PC Diffractometer Program (Siemens, 1989)'
_computing_data_reduction        'SHELXTL-PLUS: XDISK (Sheldrick, 1987)'
_computing_molecular_graphics    'SHELXTL/PC: XP'
_computing_publication_material  'SHELXTL/PC: XPUBL'
_computing_structure_refinement  'SHELXTL/PC: XLS'
_computing_structure_solution    'SHELXTL/PC: XS (Sheldrick, 1990)'
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6924
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.175
_exptl_absorpt_correction_T_max  0.741
_exptl_absorpt_correction_T_min  0.522
_exptl_absorpt_correction_type   'empirical, \y scan (Kopfmann & Huber, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.58
_refine_diff_density_min         -0.75
_refine_ls_extinction_coef       '\c = 0.00031(6)'
_refine_ls_extinction_method     'F^*^ = F[1 + 0.02\cF^2^/sin(2\q)]^-1/4^'
_refine_ls_goodness_of_fit_obs   1.93
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5435
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0005F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.072
_reflns_number_observed          5435
_reflns_number_total             6519
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            kh1054.cif
_cod_data_source_block           kh1054a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F)+0.0005F^2^]' 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^(F)+0.0005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1869.0(12)
_cod_database_code               2004633