Tetrahydrogen 1,2-Bis(1,4,7-triaza-1-cyclononyl)ethane Tetrachlorocadmate
Zompa, L. J.; Haidar, R.; Acta Crystallographica Section C 52 (1996) 1188–1190; doi:10.1107/S0108270195015423

data_2004844
_publ_section_title
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 Tetrahydrogen 1,2-Bis(1,4,7-triaza-1-cyclononyl)ethane
 Tetrachlorocadmate
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1188
_journal_page_last               1190
_journal_paper_doi               10.1107/S0108270195015423
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '(C14 H36 N6) [Cd Cl4]2'
_chemical_formula_moiety         '(C14 H36 N6 4+ ) , 2(Cd Cl4 2- )'
_chemical_formula_sum            'C14 H36 Cd2 Cl8 N6'
_chemical_formula_weight         796.9
_chemical_name_systematic
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 tetrahydrogen 1,2-bis(1,4,7-triaza-1-cyclononyl)ethane tetrachlorocad
 mate'
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                93.62(3)
_cell_angle_beta                 103.22(3)
_cell_angle_gamma                91.24(3)
_cell_formula_units_Z            1
_cell_length_a                   8.366(2)
_cell_length_b                   9.430(2)
_cell_length_c                   9.642(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.20
_cell_measurement_theta_min      15.41
_cell_volume                     738.5(3)
_computing_cell_refinement       P3/PC
_computing_data_collection       'P3/PC (Siemens, 1989a)'
_computing_data_reduction        'XDISK (Siemens, 1989b)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1991)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex P2~1~ diffractometer'
_diffrn_measurement_method       '\q-2\q scan'
_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  0.018
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5699
_diffrn_reflns_theta_max         32.60
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.178
_exptl_absorpt_correction_T_max  .872
_exptl_absorpt_correction_T_min  .435
_exptl_absorpt_correction_type   'empirical (SHELXA)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_description       block
_exptl_crystal_F_000             394
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .20
_refine_diff_density_max         1.031
_refine_diff_density_min         -1.516
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.084
_refine_ls_goodness_of_fit_obs   1.133
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         5380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_restrained_S_obs      1.133
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_obs          0.0487
_refine_ls_shift/esd_max         0.022
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0657P)^2^+1.3945P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1425
_refine_ls_wR_factor_obs         0.1291
_reflns_number_observed          4207
_reflns_number_total             5381
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1194.cif
_cod_data_source_block           cd2em2
_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^)+(0.0657P)^2^+1.3945P] 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^)+(0.0657P)^2^+1.3945P] 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_database_code               2004844