Tetramethylammonium Lithium Zinc Cyanide, [N(CH~3~)~4~]LiZn(CN)~4~
Bu, X.; Gier, T. E.; Stucky, G. D.; Acta Crystallographica Section C 52 (1996) 14–16; doi:10.1107/S0108270195009176

data_2004361
_publ_section_title
;
 Tetramethylammonium Lithium Zinc Cyanide, [N(CH~3~)~4~]LiZn(CN)~4~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              14
_journal_page_last               16
_journal_paper_doi               10.1107/S0108270195009176
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'Zn Li N5 C8 H12 '
_chemical_formula_sum            'C8 H12 Li N5 Zn'
_chemical_formula_weight         250.53
_chemical_name_systematic        ?
_space_group_IT_number           216
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.7739(13)
_cell_length_b                   11.7739(13)
_cell_length_c                   11.7739(13)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    293
_cell_measurement_theta_max      15.00
_cell_measurement_theta_min      7.50
_cell_volume                     1632.2(3)
_computing_cell_refinement       UCLA
_computing_data_collection       'UCLA (Strouse, 1991)'
_computing_data_reduction        UCLA
_computing_molecular_graphics    'NRCVAX ORTEPII (Johnson, 1976)'
_computing_publication_material  'NRCVAX TABLES'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Huber four-circle'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       1
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            316
_diffrn_reflns_theta_max         22.40
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        2.1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.52
_exptl_absorpt_correction_T_max  0.641
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type
'empirical from \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Transparent
_exptl_crystal_density_diffrn    1.020
_exptl_crystal_description       Tetrahedra
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.23
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.56(19)
_refine_ls_extinction_coef       1.2(3)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   3.05
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         79
_refine_ls_R_factor_all          0.031
_refine_ls_R_factor_obs          0.031
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.033
_refine_ls_wR_factor_obs         0.033
_reflns_number_observed          79
_reflns_number_total             79
_reflns_observed_criterion       'Inet > 3.0\s(Inet)'
_cod_data_source_file            br1114.cif
_cod_data_source_block           a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-07-11

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1632.15(18)
_cod_original_formula_sum        'Zn Li N5 C8 H12 '
_cod_database_code               2004361