Two Forms of (5,5-Dimethyl-4,7-diazadecane-1,10-diamine)nickel(II) Diperchlorate
Tahirov, T. H.; Lu, T.-H.; Shu, K.; Chung, C.-S.; Acta Crystallographica Section C 51 (1995) 229–232; doi:10.1107/S0108270194009492

data_2010433
_publ_section_title
;
 Two Forms of (5,5-Dimethyl-4,7-diazadecane-1,10-diamine)nickel(II)
 Diperchlorate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              229
_journal_page_last               232
_journal_paper_doi               10.1107/S0108270194009492
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C10 H26 Cl2 N4 Ni1 O8'
_chemical_formula_sum            'C10 H26 Cl2 N4 Ni O8'
_chemical_formula_weight         459.95
_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                 91.96(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.995(4)
_cell_length_b                   14.143(3)
_cell_length_c                   13.171(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(3)
_cell_measurement_theta_max      12.66
_cell_measurement_theta_min      6.53
_cell_volume                     1860.8(10)
_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  0.023
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2591
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.38
_exptl_absorpt_correction_T_max  0.9990
_exptl_absorpt_correction_T_min  0.7774
_exptl_absorpt_correction_type   'empirical (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.52(11)
_refine_diff_density_min         -0.47(11)
_refine_ls_goodness_of_fit_obs   1.57
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     253
_refine_ls_number_reflns         1869
_refine_ls_R_factor_obs          0.062
_refine_ls_shift/esd_max         0.083
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)^2^ + 0.002F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.083
_reflns_number_observed          1869
_reflns_number_total             2428
_reflns_observed_criterion       I>=1.5\s(I)
_cod_data_source_file            as1127.cif
_cod_data_source_block           as1127_structure_1_of_2
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~)^2^ +
0.002F~o~^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~o~)^2^ + 0.002F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1861.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C10 H26 Cl2 N4 Ni1 O8'
_cod_database_code               2010433