(Ethylenediamine-<i>N</i>,<i>N</i>')(1,4,7,11-tetraazacyclotetradecane-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')nickel(II) Diperchlorate
Tahirov, T. H.; Lu, T.-H.; Lan, W.-J.; Lai, C.-Y.; Chi, T.-Y.; Chung, C.-S.; Acta Crystallographica Section C 51 (1995) 1531–1533; doi:10.1107/S0108270195001223

data_2003747
_publ_section_title
;(Ethylenediamine-<i>N</i>,<i>N</i>')(1,4,7,11-tetraazacyclotetradecane-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')nickel(II)
 Diperchlorate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1531
_journal_page_last               1533
_journal_paper_doi               10.1107/S0108270195001223
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C12 H32 Cl2 N6 Ni O8'
_chemical_formula_weight         518.038
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2c'
_symmetry_space_group_name_H-M   'C c m 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.3863(9)
_cell_length_b                   13.5141(7)
_cell_length_c                   24.227(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(3)
_cell_measurement_theta_max      16.65
_cell_measurement_theta_min      7.95
_cell_volume                     4382.8(5)
_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  0.021
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4021
_diffrn_reflns_theta_max         24.9
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.18
_exptl_absorpt_correction_T_max  0.9996
_exptl_absorpt_correction_T_min  0.9529
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.57
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.57(7)
_refine_diff_density_min         -0.42(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.40
_refine_ls_number_parameters     294
_refine_ls_number_reflns         1706
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.033
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0016F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.064
_reflns_number_observed          1706
_reflns_number_total             2065
_reflns_observed_criterion       I>\s(I)
_cod_data_source_file            as1130.cif
_cod_data_source_block           as1130a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-18

 Marking atom 'C7' as having the occupancy of 0.5.

 Antanas Vaitkus,
 2017-01-18

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-18

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0016F^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) +
0.0016F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4382.7(5)
_cod_original_sg_symbol_Hall     'C 21 -2c'
_cod_database_code               2003747