Copper(II) and Nickel(II) Complexes with 3,14-Dimethyl-2,6,13,17-tetraazatricyclo[16.4.0.0^7,12^]docosane, [<i>M</i>(C~20~H~40~N~4~)]Cl~2~.2H~2~O (<i>M</i> = Cu^II^ and Ni^II^)
Choi, K.-Y.; Kim, J. C.; Jensen, W. P.; Suh, I.-H.; Choi, S.-S.; Acta Crystallographica Section C 52 (1996) 2166–2168; doi:10.1107/S0108270196002600

data_2005319
_publ_section_title
;
 Copper(II) and Nickel(II) Complexes with
 3,14-Dimethyl-2,6,13,17-tetraazatricyclo[16.4.0.0^7,12^]docosane,
 [<i>M</i>(C~20~H~40~N~4~)]Cl~2~.2H~2~O (<i>M</i> = Cu^II^ and Ni^II^)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2166
_journal_page_last               2168
_journal_paper_doi               10.1107/S0108270196002600
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ni (C20 H40 N4)] Cl2 , 2H2 O'
_chemical_formula_sum            'C20 H44 Cl2 N4 Ni O2'
_chemical_formula_weight         502.20
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 102.51(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.376(1)
_cell_length_b                   16.042(1)
_cell_length_c                   8.177(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      14.051
_cell_measurement_theta_min      10.578
_cell_volume                     1200.7(3)
_computing_cell_refinement       SDP
_computing_data_collection       'SDP (Enraf-Nonius, 1985)'
_computing_data_reduction        SDP
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  NRCVAX
_computing_structure_refinement  NRCVAX
_computing_structure_solution
'NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2103
_diffrn_reflns_theta_max         24
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.03
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.39
_exptl_crystal_density_method    none
_exptl_crystal_description       rectangular
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.45
_refine_ls_number_parameters     221
_refine_ls_number_reflns         1141
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.024
_reflns_number_observed          1141
_reflns_number_total             1569
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            as1220.cif
_cod_data_source_block           Ni^II^_complex
_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)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005319