Bis(1,4-diazacycloheptane-<i>N</i>,<i>N</i>')nickel(II) diperchlorate
Ya-Mei Guo; Miao Du; Xian-He Bu; Acta Crystallographica Section E 57 (2001) m280–m282; doi:10.1107/S1600536801008030

data_2200496
_publ_section_title
;
 Bis(1,4-diazacycloheptane-<i>N</i>,<i>N</i>')nickel(II) diperchlorate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m280
_journal_page_last               m282
_journal_paper_doi               10.1107/S1600536801008030
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ni (C5 H12 N2)2] (Cl O4)2'
_chemical_formula_moiety         'C10 H24 N4 Ni 2+, 2Cl O4 1-'
_chemical_formula_sum            'C10 H24 Cl2 N4 Ni O8'
_chemical_formula_weight         457.94
_chemical_name_systematic
;
Bis(1,4-diazacycloheptane-N,N')nickel(II) diperchlorate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.760(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.7899(17)
_cell_length_b                   8.071(2)
_cell_length_c                   16.152(4)
_cell_measurement_reflns_used    3489
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.53
_cell_volume                     882.1(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'XP in SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 22.48
_diffrn_measured_fraction_theta_max 25.01
_diffrn_measurement_device       'Bruker SMART 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0523
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3544
_diffrn_reflns_theta_full        22.48
_diffrn_reflns_theta_max         25.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.450
_exptl_absorpt_correction_T_max  .8119
_exptl_absorpt_correction_T_min  .7603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'[SAINT (Bruker 1998) and SADABS (Sheldrick, 1997)]'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             476
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .15
_refine_diff_density_max         .649
_refine_diff_density_min         -.412
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .982
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1557
_refine_ls_R_factor_all          .0910
_refine_ls_R_factor_gt           .0511
_refine_ls_shift/su_max          .007
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0750P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1411
_reflns_number_gt                968
_reflns_number_total             1557
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6042.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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        882.0(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200496
_cod_database_fobs_code          2200496