Structure of [(CH~3~)~3~CNH~3~]~2~[ZnCl~4~].(CH~3~)~3~CNH~3~Cl
Ishida, H.; Kashino, S.; Acta Crystallographica Section C 49 (1993) 2117–2119; doi:10.1107/S0108270193006067

data_2001162
_publ_section_title
;
 Structure of [(CH~3~)~3~CNH~3~]~2~[ZnCl~4~].(CH~3~)~3~CNH~3~Cl
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2117
_journal_page_last               2119
_journal_paper_doi               10.1107/S0108270193006067
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C8 H24 N2,Cl4 Zn1,C4 H12 Cl1 N1'
_chemical_formula_sum            'C12 H36 Cl5 N3 Zn'
_chemical_formula_weight         465.08
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 92.29(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.362(3)
_cell_length_b                   10.440(3)
_cell_length_c                   18.641(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      23
_cell_measurement_theta_min      21
_cell_volume                     2403.9(11)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'TEXSAN and ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution
'MITHRIL (Gilmore, 1984) and DIRDIF (Beurskens, 1984)'
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6086
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        1.94
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.606
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   'empirical, \y-scan correction'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_description       Prismatic
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.55
_refine_ls_extinction_coef       1.87E-6
_refine_ls_extinction_method     secondary
_refine_ls_goodness_of_fit_obs   1.95
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     191
_refine_ls_number_reflns         1914
_refine_ls_R_factor_obs          0.070
_refine_ls_shift/esd_max         0.0012
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.076
_reflns_number_observed          1914
_reflns_number_total             5823
_reflns_observed_criterion       I>3.5\s(I)
_cod_data_source_file            oh1035.cif
_cod_data_source_block           oh1035_structure_1_of_1
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-09

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2404(2)
_cod_original_formula_sum        'C12 H36 Cl5 N3 Zn1'
_cod_database_code               2001162