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_2005238
_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          '[Mn0.66 Ni0.34 Cl2 (C10 H24 N4)] , 6H2 O'
_chemical_formula_sum            'C10 H36 Cl2 Mn0.66 N4 Ni0.34 O6'
_chemical_formula_weight         435.5
_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                 107.16(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.892(2)
_cell_length_b                   6.508(2)
_cell_length_c                   16.648(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      15
_cell_measurement_theta_min      14
_cell_volume                     1024.0(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  0.262
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3418
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        'no systematic variation'
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.04
_exptl_absorpt_correction_T_max  0.322
_exptl_absorpt_correction_T_min  0.275
_exptl_absorpt_correction_type
'\y scan (XEMP SHELXTL-Plus; Sheldrick, 1991)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_description       'rectangular plates'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.02
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.20
_refine_ls_hydrogen_treatment
'refxyz with a riding model, except for N atoms'
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1794
_refine_ls_R_factor_obs          0.077
_refine_ls_shift/esd_max         0.163
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0098F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.130
_reflns_number_observed          1794
_reflns_number_total             2316
_reflns_observed_criterion       '|F| > 4\s(F)'
_cod_data_source_file            cr1206.cif
_cod_data_source_block           II
_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)+0.0098F^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)+0.0098F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas
;
_cod_original_cell_volume        1024.0(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005238