#------------------------------------------------------------------------------
#$Date: 2017-01-19 18:22:45 +0200 (Thu, 19 Jan 2017) $
#$Revision: 190732 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/04/2010433.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2010433
loop_
_publ_author_name
'Tahirov, T. H.'
'Lu, T.-H.'
'Shu, K.'
'Chung, C.-S.'
_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       θ/2θ
_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/[σ²(Fₒ)² + 0.002Fₒ²]'
_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
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni .24616(7) .37640(6) .23361(6) 1.00
Cl(1) Cl .2732(2) .62562(12) .13354(16) 1.00
Cl(2) Cl .3253(2) .38175(13) .61602(4) 1.00
O(1) O .2431(12) .5733(6) .2153(7) 1.00
O(2) O .3805(8) .6848(6) .1612(8) 1.00
O(3) O .1723(12) .6897(10) .1092(12) 1.00
O(4) O .3057(15) .5684(6) .0570(7) 1.00
O(5) O .1901(8) .3702(6) .6111(9) 1.00
O(6) O .3581(11) .4387(6) .7018(6) 0.85
O(6') O .448(6) .376(5) .683(3) 0.15
O(7) O .3956(19) .404(2) .5337(15) 0.50
O(7') O .324(3) .4552(18) .5415(15) 0.50
O(8) O .3724(12) .2874(7) .6453(12) 0.75
O(8') O .373(5) .317(2) .552(3) 0.25
N(1) N .1559(7) .3903(5) .3597(5) 1.00
N(2) N .0823(6) .3549(4) .1577(4) 1.00
N(3) N .3355(5) .3547(4) .1073(4) 1.00
N(4) N .4109(6) .4063(5) .3067(4) 1.00
C(1) C .0284(9) .4444(6) .3614(6) 1.00
C(2) C -.0730(8) .4081(7) .2860(7) 1.00
C(3) C -.0360(7) .4176(6) .1806(6) 1.00
C(4) C .1075(8) .3586(5) .0482(5) 1.00
C(5) C .2395(8) .3128(5) .0293(5) 1.00
C(6) C .2810(9) .3390(7) -.0786(5) 1.00
C(7) C .2279(9) .2063(6) .0433(6) 1.00
C(8) C .4664(8) .3093(6) .1103(7) 1.00
C(9) C .5681(8) .3585(7) .1769(8) 1.00
C(10) C .5326(8) .3536(7) .2867(7) 1.00
HN(11) H .127 .321 .373 1.00
HN(12) H .210 .418 .420 1.00
HN(2) H .066 .293 .175 1.00
HN(3) H .365 .416 .095 1.00
HN(41) H .395 .391 .375 1.00
HN(42) H .425 .473 .289 1.00
H(1) H -.021 .452 .418 1.00
H(2) H .054 .507 .334 1.00
H(3) H -.161 .427 .287 1.00
H(4) H -.071 .330 .311 1.00
H(5) H -.017 .481 .138 1.00
H(6) H -.122 .385 .123 1.00
H(7) H .040 .333 .001 1.00
H(8) H .122 .427 .030 1.00
H(9) H .212 .323 -.132 1.00
H(10) H .282 .412 -.090 1.00
H(11) H .377 .322 -.099 1.00
H(12) H .140 .186 -.002 1.00
H(13) H .237 .189 .115 1.00
H(14) H .316 .163 .017 1.00
H(15) H .499 .302 .034 1.00
H(16) H .452 .238 .141 1.00
H(17) H .584 .428 .153 1.00
H(18) H .649 .310 .186 1.00
H(19) H .510 .281 .323 1.00
H(20) H .618 .368 .331 1.00
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N(1) Ni N(2) 92.8(3) yes
N(1) Ni N(3) 176.8(3) yes
N(1) Ni N(4) 87.9(3) yes
N(2) Ni N(3) 86.4(2) yes
N(2) Ni N(4) 176.3(3) yes
N(3) Ni N(4) 93.0(2) yes
Ni N(1) C(1) 119.5(8) yes
Ni N(2) C(3) 117.5(5) yes
Ni N(2) C(4) 109.5(4) yes
C(3) N(2) C(4) 109.5(5) yes
Ni N(3) C(5) 110.3(4) yes
Ni N(3) C(8) 119.0(5) yes
C(5) N(3) C(8) 113.4(6) yes
Ni N(4) C(10) 120.1(5) yes
N(1) C(1) C(2) 112.2(6) yes
C(1) C(2) C(3) 114.6(7) yes
N(2) C(3) C(2) 111.2(6) yes
N(2) C(4) C(5) 109.2(6) yes
N(3) C(5) C(4) 105.1(5) yes
N(3) C(5) C(6) 110.5(6) yes
N(3) C(5) C(7) 110.9(6) yes
C(4) C(5) C(6) 108.4(7) yes
C(4) C(5) C(7) 109.6(6) yes
C(6) C(5) C(7) 112.0(6) yes
N(3) C(8) C(9) 113.8(7) yes
C(8) C(9) C(10) 111.5(7) yes
N(4) C(10) C(9) 112.1(6) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni N(1) . . 1.926(6) yes
Ni N(2) . . 1.914(6) yes
Ni N(3) . . 1.940(5) yes
Ni N(4) . . 1.926(6) yes
N(1) C(1) . . 1.490(10) yes
N(2) C(3) . . 1.520(10) yes
N(2) C(4) . . 1.474(9) yes
N(3) C(5) . . 1.503(8) yes
N(3) C(8) . . 1.460(10) yes
N(4) C(10) . . 1.460(10) yes
C(1) C(2) . . 1.490(10) yes
C(2) C(3) . . 1.450(10) yes
C(4) C(5) . . 1.500(10) yes
C(5) C(6) . . 1.540(10) yes
C(5) C(7) . . 1.520(10) yes
C(8) C(9) . . 1.490(10) yes
C(9) C(10) . . 1.500(10) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
N(1) C(1) C(2) C(3) -63.9(6) yes
C(1) C(2) C(3) N(2) 66.8(6) yes
C(4) N(2) C(3) C(2) 173.9(9) yes
C(3) N(2) C(4) C(5) 168.7(8) yes
N(2) C(4) C(5) N(3) -47.6(4) yes
C(8) N(3) C(5) C(4) 172.0(8) yes
C(5) N(3) C(8) C(9) 172.0(9) yes
N(3) C(8) C(9) C(10) 66.3(7) yes
C(8) C(9) C(10) N(4) -66.2(7) yes
