Copper(II) and Nickel(II) Complexes of 4-Methyl-4,7-diazadecane-1,10-diamine
Lu, T.-H.; Tahirov, T. H.; Shu, K.; Chung, C.-S.; Acta Crystallographica Section C 53 (1997) 204–206; doi:10.1107/S0108270196006129

data_2005935
_publ_section_title
;
 Copper(II) and Nickel(II) Complexes of
 4-Methyl-4,7-diazadecane-1,10-diamine
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              204
_journal_page_last               206
_journal_paper_doi               10.1107/S0108270196006129
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C9 H24 Cl2 Cu N4 O8'
_chemical_formula_weight         450.76
_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                 102.18(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.781(1)
_cell_length_b                   15.021(2)
_cell_length_c                   13.452(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(3)
_cell_measurement_theta_max      19.01
_cell_measurement_theta_min      8.65
_cell_volume                     1734.4(5)
_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  0.028
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3218
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        +-0.8
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.62
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            blue--violet
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rod
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.65(8)
_refine_diff_density_min         -0.56(8)
_refine_ls_extinction_coef       '0.46(6) (length in mm)'
_refine_ls_extinction_method     'Zachariasen (1968)'
_refine_ls_goodness_of_fit_obs   1.19
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     278
_refine_ls_number_reflns         2601
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         0.740
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[(F~o~)^2^+0.001|F~o~|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          2601
_reflns_number_total             3048
_reflns_observed_criterion       I>=1.5\s(I)
_cod_data_source_file            hr1023.cif
_cod_data_source_block           hr1023a
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[(F~o~)^2^+0.001|F~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/[(F~o~)^2^+0.001|F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005935