[(5<i>SR</i>,7<i>RS</i>,12<i>RS</i>,14<i>RS</i>)-5,7,12,14-Tetramethyl-1,4,8,11-tetraazacyclotetradecane]nickel(II) Diperchlorate
Tahirov, T. H.; Lu, T.-H.; Liu, G.-S.; Chi, T.-Y.; Chung, C.-S.; Acta Crystallographica Section C 51 (1995) 2018–2020; doi:10.1107/S0108270195004458

data_2003961
_publ_section_title
;[(5<i>SR</i>,7<i>RS</i>,12<i>RS</i>,14<i>RS</i>)-5,7,12,14-Tetramethyl-1,4,8,11-tetraazacyclotetradecane]nickel(II)
 Diperchlorate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2018
_journal_page_last               2020
_journal_paper_doi               10.1107/S0108270195004458
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C14 H32 Cl2 N4 Ni1 O8'
_chemical_formula_sum            'C14 H32 Cl2 N4 Ni O8'
_chemical_formula_weight         514.049
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 95.725(7)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   15.665(1)
_cell_length_b                   16.352(3)
_cell_length_c                   17.252(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(3)
_cell_measurement_theta_max      17.51
_cell_measurement_theta_min      7.40
_cell_volume                     4397.1(9)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1987)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1987)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8038
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        +-2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.18
_exptl_absorpt_correction_T_max  0.9995
_exptl_absorpt_correction_T_min  0.8827
_exptl_absorpt_correction_type   ' empirical (North, Philips & Mathews, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       'rectangular pillar'
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.53(8)
_refine_diff_density_min         -0.39(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.38
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     668
_refine_ls_number_reflns         5267
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.115
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0008F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.058
_reflns_number_observed          5267
_reflns_number_total             7725
_reflns_observed_criterion       I>=2\s(I)
_cod_data_source_file            ab1193.cif
_cod_data_source_block           ab1193a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0008F^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) +
0.0008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C14 H32 Cl2 N4 Ni1 O8'
_cod_database_code               2003961