(C~6~H~5~CH~2~CH~2~NH~3~)~2~[CdCl~4~]
Monika Groh; Spengler, Roland; Burzlaff, Hans; Zouari, Fatma; Ben Salah, Abdelhamid; Acta Crystallographica Section C 53 (1997) 1199–1201; doi:10.1107/S0108270197005726

data_2006525
_publ_section_title
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 (C~6~H~5~CH~2~CH~2~NH~3~)~2~[CdCl~4~]
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1199
_journal_page_last               1201
_journal_paper_doi               10.1107/S0108270197005726
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac
;
(C8 H12 N)2 [Cd Cl4]
;
_chemical_formula_structural     '(C~6~H~5~CH~2~CH~2~NH~3~)~2~ CdCl~4~'
_chemical_formula_sum            'C16 H24 Cd Cl4 N2'
_chemical_formula_weight         498.59
_chemical_name_systematic
' bis-(\b-phenylethylammonium) tetrachlorocadmate'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_atom_type_scat_source           International_Tables_Vol_IV_Table_2.2B
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   38.846(2)
_cell_length_b                   7.4340(10)
_cell_length_c                   7.3670(10)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293
_cell_measurement_theta_max      15.7
_cell_measurement_theta_min      12.5
_cell_volume                     2127.5(4)
_computing_cell_refinement       'local software'
_computing_data_collection       'local software (Gomm, 1993)'
_computing_data_reduction        'local software'
_computing_molecular_graphics    CRYSTAN
_computing_publication_material  CRYSTAN
_computing_structure_refinement  'CRYSTAN (Spengler & Zimmermann, 1996)'
_computing_structure_solution    'CRYSTAN (Burzlaff & Rothammel, 1988)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device
'rebuilt Philips PW1100 diffractometer (Gomm, 1993)'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-Ray Tube'
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     .70926
_diffrn_reflns_av_R_equivalents  .1049
_diffrn_reflns_av_sigmaI/netI    .0135
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7648
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         .0
_diffrn_standards_decay_%        3.8
_diffrn_standards_interval_count 50
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    1.530
_exptl_absorpt_correction_T_max  .833
_exptl_absorpt_correction_T_min  .813
_exptl_absorpt_correction_type   'Gaussian integration (Busing & Levy, 1957)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'truncated pyramid'
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          .194(5)
_exptl_crystal_size_mid          .168(5)
_exptl_crystal_size_min          .130(5)
_refine_diff_density_max         .61
_refine_diff_density_min         -.73
_refine_ls_extinction_coef       '33.(2) x 10^2^'
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   .95
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1076
_refine_ls_shift/esd_max         .00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fsqd~obs~) + 0.001Fsqd~obs~ + 10]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .039
_reflns_number_observed          1076
_reflns_number_total             1885
_reflns_observed_criterion       refl_observed_if_Fsqd>_2.5_sigma(Fsqd)
_cod_data_source_file            na1289.cif
_cod_data_source_block           cdcl
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 1/[\s^2^(Fsqd~obs~) +
0.001Fsqd~obs~ + 10]' 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^(Fsqd~obs~) + 0.001Fsqd~obs~ + 10]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2006525