Three Metal (1,4,8,11-Tetraazacyclotetradecane) Halide Salts
Chen, X.; Long, G.; Willett, R. D.; Hawks, T.; Molnar, S.; Brewer, K.; Acta Crystallographica Section C 52 (1996) 1924–1928; doi:10.1107/S0108270195016829

data_2005237
_publ_section_title
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 Three Metal (1,4,8,11-Tetraazacyclotetradecane) Halide Salts
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1924
_journal_page_last               1928
_journal_paper_doi               10.1107/S0108270195016829
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cu Br2 (C10 H24 N4)]'
_chemical_formula_sum            'C10 H24 Br2 Cu N4'
_chemical_formula_weight         419.7
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'SHELXTL-Plus (Sheldrick, 1991)'
_cell_angle_alpha                90
_cell_angle_beta                 110.60(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.101(2)
_cell_length_b                   12.521(3)
_cell_length_c                   8.877(2)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    295
_cell_measurement_theta_max      15
_cell_measurement_theta_min      3
_cell_volume                     738.8(4)
_diffrn_measurement_device       'Syntex P2~1~ upgraded to Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2905
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        random
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.87
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_type   '\y scan (XEMP SHELXTL-Plus; Sheldrick, 1991)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_description       chunk
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.73
_refine_ls_extinction_coef       '\c = 0.0009(2)'
_refine_ls_extinction_method     'F* = F[1+0.002\cF^2^/sin(2\q)]^-1/4^'
_refine_ls_goodness_of_fit_obs   1.13
_refine_ls_hydrogen_treatment    'refU with a riding model'
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1369
_refine_ls_R_factor_obs          0.057
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0004]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.053
_reflns_number_observed          1369
_reflns_number_total             2102
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            cr1206.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0004]' 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)+0.0004]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        738.8
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005237