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_2005239
_publ_section_title
;
 Three Metal (1,4,8,11-Tetraazacyclotetradecane) Halide Salts
;
_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
'[Co0.5 Mn0.5 Cl2 (C10 H24 N4)] 0.5Cl , 5.5H2O'
_chemical_formula_sum            'C10 H35 Cl2.5 Co0.5 Mn0.5 N4 O5.5'
_chemical_formula_weight         445
_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                 90.99(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.415(2)
_cell_length_b                   7.427(2)
_cell_length_c                   21.074(4)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    295
_cell_measurement_theta_max      15
_cell_measurement_theta_min      5
_cell_volume                     1003.9(5)
_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  0.0392
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            1654
_diffrn_reflns_theta_max         20
_diffrn_standards_decay_%        'no systematic variation'
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.12
_exptl_absorpt_correction_T_max  0.701
_exptl_absorpt_correction_T_min  0.485
_exptl_absorpt_correction_type
'\y scan (XEMP SHELXTL-Plus; Sheldrick, 1991)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       chunk
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.23
_refine_ls_hydrogen_treatment    'refxyz with a riding model'
_refine_ls_number_parameters     115
_refine_ls_number_reflns         623
_refine_ls_R_factor_obs          0.065
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0015F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.073
_reflns_number_observed          623
_reflns_number_total             939
_reflns_observed_criterion       |F|>3\s(F)
_cod_data_source_file            cr1206.cif
_cod_data_source_block           III
_cod_depositor_comments
;
Added _atom_site_occupancy to
the atoms loop to complete the structure as from the reference

Luca Lutterotti  3/5/2013

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0015F^2^]' 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)+0.0015F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005239