<i>trans</i>-Bis(3-hydroxy-2-phenyl-4<i>H</i>-1-benzopyran-4-onato)bis(pyridine)nickel(II)
Farina, Y.; Yamin, B. M.; Fun, H.-K.; Yip, B.-C.; Teoh, S.-G.; Acta Crystallographica Section C 51 (1995) 1537–1540; doi:10.1107/S0108270195000825

data_2003805
_publ_section_title
<i>trans</i>-Bis(3-hydroxy-2-phenyl-4<i>H</i>-1-benzopyran-4-onato)bis(pyridine)nickel(II)
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1537
_journal_page_last               1540
_journal_paper_doi               10.1107/S0108270195000825
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'see text'
_chemical_formula_sum            'C40 H28 N2 Ni O6'
_chemical_formula_weight         691.4
_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_type_scat_source           'SHELXTL/PC (Sheldrick, 1990)'
_cell_angle_alpha                115.19(3)
_cell_angle_beta                 97.27(3)
_cell_angle_gamma                105.55(3)
_cell_formula_units_Z            1
_cell_length_a                   8.128(3)
_cell_length_b                   10.174(3)
_cell_length_c                   11.191(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15
_cell_measurement_theta_min      5
_cell_volume                     775.4(6)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       2\q/\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0090
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3748
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.571
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      1.470
_exptl_crystal_density_method    CCl~4~/hexane
_exptl_crystal_description       Rhombohedron
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.24
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2976
_refine_ls_R_factor_obs          0.0389
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/[\s^2^(F) + 0.0008F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0477
_reflns_number_observed          2976
_reflns_number_total             3504
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            li1124.cif
_cod_data_source_block           li1124a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/[\s^2^(F) + 0.0008F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w=1/[\s^2^(F) +
0.0008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        775.4(5)
_cod_original_formula_sum        'C40 H28 N2 Ni1 O6'
_cod_database_code               2003805