<i>trans</i>-Diaqua(<i>C</i>-<i>meso</i>-1,5,8,12-tetramethyl-1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>)nickel(II) dichloride
Panneerselvam, Kaliyamoorthy; Lu, Tian-Huey; Chi, Ta-Yung; Liao, Fen-Ling; Chung, Chung-Sun; Acta Crystallographica Section C 55 (1999) 543–545; doi:10.1107/S0108270198017594

data_2008338
_publ_section_title
;<i>trans</i>-Diaqua(<i>C</i>-<i>meso</i>-1,5,8,12-tetramethyl-1,4,8,11-tetraazacyclotetradecane-\k^4^<i>N</i>)nickel(II)
 dichloride
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              543
_journal_page_last               545
_journal_paper_doi               10.1107/S0108270198017594
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         '[Ni(C~14~H~32~N~4~)(H~2~O)~2~]Cl2'
_chemical_formula_sum            'C14 H36 Cl2 N4 Ni O2'
_chemical_formula_weight         422.08
_chemical_name_systematic
;
trans-(Diaqua-O,O')(C-meso-1,5,8,12-tetramethyl-1,4,8,11-
tetraazacyclotetradecane-N,N',N'',N''')Nickel(II) Chloride
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.34(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.984(3)
_cell_length_b                   11.912(4)
_cell_length_c                   9.548(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.50
_cell_measurement_theta_min      11.61
_cell_volume                     969.9(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'NRCVAX (Gabe et al., 1989)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1830
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_T_max  0.629
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.641
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0771P)^2^+2.0347P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1436
_reflns_number_gt                1543
_reflns_number_total             1719
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1051.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_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008338