Structure of (1,4,7,10,13-Pentaazacyclopentadecane-<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^10^,<i>N</i>^13^)(perchlorato-<i>O</i>)nickel(II) perchlorate
Lu, T.-H.; Lan, W.-J.; Chung, C.-S.; Acta Crystallographica Section C 49 (1993) 961–963; doi:10.1107/S0108270192011405

data_2001707
_publ_section_title
;Structure of
 (1,4,7,10,13-Pentaazacyclopentadecane-<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^10^,<i>N</i>^13^)(perchlorato-<i>O</i>)nickel(II)
 perchlorate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              961
_journal_page_last               963
_journal_paper_doi               10.1107/S0108270192011405
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         '[Ni1 (Cl1 O4) (C10 H25 N5)] (Cl1 O4)'
_chemical_formula_sum            'C10 H25 Cl2 N5 Ni O8'
_chemical_formula_weight         472.95
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                 96.86(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.822(5)
_cell_length_b                   13.676(7)
_cell_length_c                   13.998(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(3)
_cell_measurement_theta_max      14.0
_cell_measurement_theta_min      9.5
_cell_volume                     1866.8(15)
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7093
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6552
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        +-2.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.39
_exptl_absorpt_correction_T_max  0.7395
_exptl_absorpt_correction_T_min  0.73573
_exptl_absorpt_correction_type
;
 empirical, based on \Y scan (North, Phillips & Mathews, 1968)
;
_exptl_crystal_colour            blue-violet
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_description       'Rectangular pillar'
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.83(6)
_refine_diff_density_min         -0.72(6)
_refine_ls_extinction_coef       '0.53(4) (length in mm)'
_refine_ls_goodness_of_fit_obs   2.03
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     265
_refine_ls_number_reflns         2534
_refine_ls_R_factor_obs          0.066
_refine_ls_shift/esd_max         0.421
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.074
_reflns_number_observed          2534
_reflns_number_total             3281
_reflns_observed_criterion       I>=2.5(I)
_cod_data_source_file            as1020.cif
_cod_data_source_block           as1020_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1.0' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1.0'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1866.8(14)
_cod_original_formula_sum        'C10 H25 Cl2 N5 Ni1 O8'
_cod_database_code               2001707