[1,5-Bis(2-pyridylmethyl-<i>N</i>)-1,5-diazacyclooctane-<i>N</i>,<i>N</i>']chloronickel(II) perchlorate
Bu, Xian-He; Fang, Ya-Yin; Shang, Zhi-Liang; Zhang, Ruo-Hua; Zhu, Hong-Ping; Liu, Qiu-Tian; Acta Crystallographica Section C 55 (1999) 39–41; doi:10.1107/S0108270198010841

data_2008092
_publ_section_title
;[1,5-Bis(2-pyridylmethyl-<i>N</i>)-1,5-diazacyclooctane-<i>N</i>,<i>N</i>']chloronickel(II)
 perchlorate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              39
_journal_page_last               41
_journal_paper_doi               10.1107/S0108270198010841
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[NiCl(C18 H24 N4) ]Cl O4'
_chemical_formula_moiety         'C18 H24 Cl Ni N4,Cl O4'
_chemical_formula_sum            'C18 H24 Cl2 N4 Ni O4'
_chemical_formula_weight         490.03
_chemical_name_systematic
;Chloro-(N,N'-bis(2-methylpyridyl)-1,5-diazacyclooctane) nickel(II)
 perchlorate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'IntTabIV '
_cell_angle_alpha                80.28(3)
_cell_angle_beta                 79.53(3)
_cell_angle_gamma                72.713(13)
_cell_formula_units_Z            2
_cell_length_a                   7.3502(13)
_cell_length_b                   12.0783(15)
_cell_length_c                   12.476(7)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293
_cell_measurement_theta_max      21
_cell_measurement_theta_min      14
_cell_volume                     1032.1(6)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3640
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        1.7
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.24
_exptl_absorpt_correction_T_max  0.538
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_type   Empirical_\y
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.58
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       Block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.71
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.21
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3154
_refine_ls_R_factor_obs          0.0481
_refine_ls_shift/esd_max         0.0095
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+(0.030F)^2^+1.0]-F'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0609
_reflns_number_gt                3154
_reflns_number_total             3640
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ln1060.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1032.1(7)
_cod_original_formula_sum        'C18 H24 Cl2 Ni N4 O4'
_cod_database_code               2008092