Structural Investigation of Nickel(II) Complexes. XIII. μ-[2,3,5,6-Tetra-(2-pyridyl)pyrazine]-bis-[bis(acetato)aquanickel(II)]‒Formaldehyde (1/1)
Koman, Marian; Baloghová, Zuzana; Valigura, Dušan; Acta Crystallographica Section C 54 (1998) 1277–1279; doi:10.1107/S0108270198003631

data_2007578
_publ_section_title
;Structural Investigation of Nickel(II) Complexes. XIII.
 \m-[2,3,5,6-Tetra-(2-pyridyl)pyrazine]-bis-[bis(acetato)aquanickel(II)]--Formaldehyde
 (1/1)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1277
_journal_page_last               1279
_journal_paper_doi               10.1107/S0108270198003631
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac
'[Ni2 (C2 H3 O2)4 (C24 H16 N6) (H2 O)2] , C1 H2 O1'
_chemical_formula_moiety         'C32 H32 N6 Ni2 O10 , C1 H2 O1'
_chemical_formula_structural
'[Ni2 (C2 H3 O2)4 (C24 H16 N6) (H2 O)2] , C1 H2 O1'
_chemical_formula_sum            'C33 H34 N6 Ni2 O11'
_chemical_formula_weight         808.08
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.35(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.681(3)
_cell_length_b                   12.145(2)
_cell_length_c                   22.107(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.7
_cell_measurement_theta_min      4.2
_cell_volume                     3404.7(12)
_computing_cell_refinement       'Syntex (1973) P2~1~ diffractometer software'
_computing_data_collection       'Syntex (1973) P2~1~ diffractometer software'
_computing_data_reduction        'XP2~1~ (Pavel\<c\'ik, 1993)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \q-2\q
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            3864
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        15
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.177
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      1.58
_exptl_crystal_density_method    'flotation in CHBr~3~/C~6~H~6~'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.955
_refine_ls_goodness_of_fit_obs   0.992
_refine_ls_hydrogen_treatment    H_atoms:_see_text_below
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_restrained_S_obs      0.992
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_obs          .0494
_refine_ls_shift/esd_max         -0.004
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1694
_refine_ls_wR_factor_obs         .1184
_reflns_number_observed          1758
_reflns_number_total             2773
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1200.cif
_cod_data_source_block           bm1200
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.1000P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2007578