(4,5-Diazafluoren-9-one-<i>N</i>^4^,<i>N</i>^5^)bis(<i>O</i>-ethyl dithiocarbonato-<i>S</i>,<i>S</i>')nickel(II)
Xiong, R.-G.; Zuo, J.-L.; Xu, E.-J.; You, X.-Z.; Huang, X.-Y.; Acta Crystallographica Section C 52 (1996) 521–523; doi:10.1107/S0108270195010791

data_2004645
_publ_section_title
;
 (4,5-Diazafluoren-9-one-<i>N</i>^4^,<i>N</i>^5^)bis(<i>O</i>-ethyl
 dithiocarbonato-<i>S</i>,<i>S</i>')nickel(II)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              521
_journal_page_last               523
_journal_paper_doi               10.1107/S0108270195010791
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ni (C3 H5 O S2)2 (C11 H6 N2 O)]'
_chemical_formula_sum            'C17 H16 N2 Ni O3 S4'
_chemical_formula_weight         483.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 103.510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.682(2)
_cell_length_b                   12.742(2)
_cell_length_c                   15.508(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      18.05
_cell_measurement_theta_min      10.68
_cell_volume                     2052.4(7)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4001
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.359
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.9285
_exptl_absorpt_correction_type
'empirical, \y scans (Molecular Structure Corporation, 1985)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.56
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.43
_refine_ls_hydrogen_treatment    'H-atom parameters refined'
_refine_ls_number_parameters     308
_refine_ls_number_reflns         3321
_refine_ls_R_factor_obs          0.029
_refine_ls_shift/esd_max         0.22
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          3321
_reflns_number_total             3804
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            mu1213.cif
_cod_data_source_block           mu1213a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w=1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004645