β-<i>meso</i>-(5,7,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane)nickel(II) Diperchlorate Monohydrate
Wang, A.; Lee, T.-J.; Chen, B.-H.; Yuan, Y.-Z.; Chung, C.-S.; Acta Crystallographica Section C 52 (1996) 3033–3035; doi:10.1107/S0108270196010608

data_2005758
_publ_section_title
;\b-<i>meso</i>-(5,7,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane)nickel(II)
 Diperchlorate Monohydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3033
_journal_page_last               3035
_journal_paper_doi               10.1107/S0108270196010608
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ni (C16 H36 N4)] (Cl O4)2 , H2 O'
_chemical_formula_moiety         'C16 H36 N4 Ni,2(Cl O4),H2 O'
_chemical_formula_sum            'C16 H38 Cl2 N4 Ni O9'
_chemical_formula_weight         560.1
_chemical_name_systematic
;
\b-meso (5,7,7,12,12,14-hexamethyl-1,4,8,11-tetraazzcyclo-
tetradecane) Nickel(II) Diperchlorate Monohydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_type_scat_source           'SHELXTL-Plus (Sheldrick, 1990)'
_cell_angle_alpha                90
_cell_angle_beta                 116.7(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.494(3)
_cell_length_b                   9.172(2)
_cell_length_c                   17.388(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      18
_cell_measurement_theta_min      7
_cell_volume                     2492(2)
_computing_cell_refinement       'CAD4-Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD4-Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  'SHELXTL-Plus (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXTL-Plus (Sheldrick, 1990)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4520
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        0.08
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_type
'empirical \y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.49
_exptl_crystal_description       'Rectangular parallepiped'
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.81
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     311
_refine_ls_number_reflns         3025
_refine_ls_R_factor_obs          0.0596
_refine_ls_shift/esd_max         0.042
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0581
_reflns_number_observed          3025
_reflns_number_total             4371
_reflns_observed_criterion       'F> 4\s(F)'
_cod_data_source_file            de1023.cif
_cod_data_source_block           NITETD
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_cell_measurement_temperature' value '298K' was changed to '298' -
the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_cell_measurement_temperature' value '298K' was changed to '298' -
the value should be numeric and without a unit
designator.

'_symmetry_cell_setting' value 'Monoclinic' changed to
'monoclinic' 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 'w^-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        2492.1(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005758