Bis(triethanolamine-κ^3^<i>N</i>,<i>O</i>,<i>O</i>')nickel(II) benzene-1,4-dicarboxylate
Haukka, Matti; Kirillov, Alexander M.; Kopylovich, Maximilian N.; Pombeiro, Armando J.L.; Acta Crystallographica Section E 61 (2005) m2746–m2748; doi:10.1107/S1600536805039127

data_2207625
_publ_section_title
;
 Bis(triethanolamine-\k^3^<i>N</i>,<i>O</i>,<i>O</i>')nickel(II)
 benzene-1,4-dicarboxylate
;
_journal_coeditor_code           RN6069
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2746
_journal_page_last               m2748
_journal_paper_doi               10.1107/S1600536805039127
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ni (C6 H15 N O3)2] (C8 H4 O4)'
_chemical_formula_moiety         'C20 H34 N2 Ni O10'
_chemical_formula_sum            'C20 H34 N2 Ni O10'
_chemical_formula_weight         521.20
_chemical_name_systematic
;
Bis(triethanolamine-\k^3^N,O,O')nickel(II) benzene-1,4-dicarboxylate
;
_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                89.4200(10)
_cell_angle_beta                 72.7410(10)
_cell_angle_gamma                66.3160(10)
_cell_formula_units_Z            1
_cell_length_a                   7.8910(2)
_cell_length_b                   8.6355(2)
_cell_length_c                   9.2002(3)
_cell_measurement_reflns_used    7109
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      4.19
_cell_volume                     543.99(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        DENZO/SCALEPACK)
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2005)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>,  2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7109
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         4.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  0.9450
_exptl_absorpt_correction_T_min  0.7897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(XPREP in SHELXTL; Sheldrick, 2005)'
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'pale blue'
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.431
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0267
_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^)+(0.0156P)^2^+0.3221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0657
_reflns_number_gt                2294
_reflns_number_total             2463
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rn6069.cif
_cod_data_source_block           I
_cod_database_code               2207625
_cod_database_fobs_code          2207625