data_2003805
_journal_name_full   'Acta Crystallographica'
_journal_year        1995
_journal_volume     C51
_journal_page_first     1537
_journal_page_last     1540
_publ_section_title
;
trans-[Bis(3-hydroxy-2-phenyl-4H-1-benzopyran-4-onato)bis(pyridine)nickel(II)]
;
_chemical_formula_sum     'C40 H28 N2 Ni1 O6'
_chemical_formula_weight     691.4
_symmetry_cell_setting     triclinic
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,-z'
_symmetry_space_group_name_H-M     'P -1'
_cell_length_a     8.128(3)
_cell_length_b     10.174(3)
_cell_length_c     11.191(4)
_cell_angle_alpha     115.19(3)
_cell_angle_beta     97.27(3)
_cell_angle_gamma     105.55(3)
_cell_volume     775.4(5)
_cell_formula_units_Z     1
_exptl_crystal_density_diffrn     1.480
_exptl_crystal_density_meas     1.470
_exptl_crystal_density_method     'CCl~4~/hexane'
_diffrn_radiation_type     'MoK\a'
_diffrn_radiation_wavelength     0.7107
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     5
_cell_measurement_theta_max     15
_exptl_absorpt_coefficient_mu     0.681
_cell_measurement_temperature     298
_exptl_crystal_description     'Rhombohedron'
_exptl_crystal_size_max     0.48
_exptl_crystal_size_mid     0.44
_exptl_crystal_size_min     0.16
_exptl_crystal_size_rad     ?
_exptl_crystal_colour     'Green'
_chemical_compound_source     'see text'
_diffrn_measurement_device     'Siemens P4'
_diffrn_measurement_method     '2\q/\q'
_exptl_absorpt_correction_type     'empirical'
_exptl_absorpt_correction_T_min     0.571
_exptl_absorpt_correction_T_max     0.954
_diffrn_reflns_number     3748
_reflns_number_total     3504
_reflns_number_observed     2976
_reflns_observed_criterion     F>4.0\s(F)
_diffrn_reflns_av_R_equivalents     0.0090
_diffrn_reflns_theta_max     27.5
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     14
_diffrn_standards_number     2
_diffrn_standards_interval_count     200
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     insignificant
_refine_ls_structure_factor_coef     F
_refine_ls_R_factor_obs     0.0389
_refine_ls_wR_factor_obs     0.0477
_refine_ls_goodness_of_fit_obs     1.24
_refine_ls_number_reflns     2976
_refine_ls_number_parameters     226
_refine_ls_hydrogen_treatment     ?
_refine_ls_weighting_scheme     'w=1/[\s^2^(F) + 0.0008F^2^]'
_refine_ls_shift/esd_max     0.000
_refine_diff_density_max     0.68
_refine_diff_density_min     -0.58
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_atom_type_scat_source     'SHELXTL/PC (Sheldrick, 1990)'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_u_iso_or_equiv
    Ni(1) .0 .0 .0 .033(1)
    N(1) -.2421(2) -.0623(2) .0600(2) .039(1)
    O(1) -.0319(2) -.2271(2) -.1091(1) .037(1)
    O(2) -.1511(2) -.0490(2) -.1870(1) .038(1)
    O(3) -.2322(2) -.4893(2) -.4744(1) .040(1)
    C(1) -.1141(3) -.2859(2) -.2386(2) .033(1)
    C(2) -.1805(3) -.1858(2) -.2771(2) .033(1)
    C(3) -.2791(3) -.2494(2) -.4183(2) .035(1)
    C(4) -.3530(3) -.1645(3) -.4656(2) .042(1)
    C(5) -.4437(3) -.2305(3) -.6007(2) .052(1)
    C(6) -.4632(3) -.3829(3) -.6929(2) .054(1)
    C(7) -.3926(3) -.4686(3) -.6502(2) .047(1)
    C(8) -.3000(3) -.4004(2) -.5117(2) .038(1)
    C(9) -.1412(3) -.4342(2) -.3403(2) .035(1)
    C(10) -.0857(3) -.5526(2) -.3244(2) .037(1)
    C(11) -.1140(3) -.6948(2) -.4401(2) .047(1)
    C(12) -.0658(3) -.8080(3) -.4257(3) .055(1)
    C(13) .0082(4) -.7863(3) -.2986(3) .059(1)
    C(14) .0377(4) -.6473(3) -.1834(3) .059(1)
    C(15) -.0078(3) -.5310(3) -.1960(2) .049(1)
    C(16) -.3462(3) -.2102(3) .0080(2) .047(1)
    C(17) -.5108(3) -.2547(3) .0305(2) .059(1)
    C(18) -.5709(3) -.1423(3) .1114(3) .058(1)
    C(19) -.4625(3) .0112(3) .1679(3) .058(1)
    C(20) -.3025(3) .0458(3) .1398(2) .048(1)
    H(4) -.3399 -.0598 -.4029 .061(4)
    H(5) -.4941 -.1720 -.6323 .061(4)
    H(6) -.5274 -.4280 -.7875 .061(4)
    H(7) -.4060 -.5730 -.7138 .061(4)
    H(11) -.1675 -.7131 -.5299 .061(3)
    H(12) -.0845 -.9040 -.5059 .061(3)
    H(13) .0395 -.8669 -.2897 .061(3)
    H(14) .0900 -.6312 -.0941 .061(3)
    H(15) .0145 -.4345 -.1152 .061(3)
    H(16) -.3054 -.2898 -.0476 .063(3)
    H(17) -.5822 -.3630 -.0098 .063(3)
    H(18) -.6853 -.1703 .1276 .063(3)
    H(19) -.4988 .0927 .2265 .063(3)
    H(20) -.2289 .1534 .1792 .063(3)