An Aminobenzyldioxocyclam Nickel(II) Complex
Moran, J. K.; Olmstead, M. M.; Meares, C. F.; Acta Crystallographica Section C 51 (1995) 621–623; doi:10.1107/S0108270194011753

data_2003320
_publ_section_title
;
 An Aminobenzyldioxocyclam Nickel(II) Complex
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              621
_journal_page_last               623
_journal_paper_doi               10.1107/S0108270194011753
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C17 H25 N5 Ni O2'
_chemical_formula_weight         390.13
_chemical_name_common            ' aminobenzyl-dioxocyclam nickel(II)'
_chemical_name_systematic
;
(6-(p-aminobenzyl)-1,4,8,11-tetraazacyclotetradecane-5,7-dione)nickel(II)
;
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.415(3)
_cell_length_b                   8.103(2)
_cell_length_c                   11.957(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      18.5
_cell_measurement_theta_min      5.2
_cell_volume                     912.2(4)
_computing_cell_refinement       'Siemens P3 software'
_computing_data_collection       'Siemens P3 software'
_computing_data_reduction        'XDISK (Siemens, 1991)'
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELTXL-Plus (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0128
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1796
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.084
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   'XABS (Hope & Moezzi, 1994)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       prism
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.245
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.022
_refine_ls_goodness_of_fit_obs   1.024
_refine_ls_hydrogen_treatment
' H atoms riding with C---H = 0.96 and N---H = 0.94\%A'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1272
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_restrained_S_obs      1.024
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_obs          0.0291
_refine_ls_shift/esd_max         -0.017
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^) + (0.0388P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0709
_refine_ls_wR_factor_obs         0.0667
_reflns_number_observed          1134
_reflns_number_total             1272
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1076.cif
_cod_data_source_block           cyclamNi
_cod_database_code               2003320