(1,4,10,13-Tetraoxa-7,16-diazacyclooctadecane-7,16-diacetato)nickel(II)
Duriska, Martin B.; Batten, Stuart R.; Acta Crystallographica Section E 62 (2006) m2930–m2931; doi:10.1107/S1600536806042103

data_2210886
_publ_section_title
;
 (1,4,10,13-Tetraoxa-7,16-diazacyclooctadecane-7,16-diacetato)nickel(II)
;
_journal_coeditor_code           BI2080
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2930
_journal_page_last               m2931
_journal_paper_doi               10.1107/S1600536806042103
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni (C16 H28 N2 O8)]'
_chemical_formula_moiety         'C16 H28 N2 Ni O8'
_chemical_formula_sum            'C16 H28 N2 Ni O8'
_chemical_formula_weight         435.11
_chemical_name_systematic
;
(1,4,10,13-Tetraoxa-7,16-diazacyclooctadecane-7,16-diacetato)nickel(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.522(2)
_cell_angle_beta                 70.068(2)
_cell_angle_gamma                87.206(2)
_cell_formula_units_Z            1
_cell_length_a                   6.9320(2)
_cell_length_b                   7.4993(2)
_cell_length_c                   9.0751(2)
_cell_measurement_reflns_used    237
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.68
_cell_measurement_theta_min      3.13
_cell_volume                     437.44(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-SEED (Barbour, 1999)'
_computing_publication_material  X-SEED
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker X8 APEX-II CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5085
_diffrn_reflns_theta_full        30.70
_diffrn_reflns_theta_max         30.70
_diffrn_reflns_theta_min         2.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.159
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             230
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.472
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0286
_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^)+(0.026P)^2^+0.241P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0670
_reflns_number_gt                2458
_reflns_number_total             2619
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2080.cif
_cod_data_source_block           I
_cod_database_code               2210886
_cod_database_fobs_code          2210886