Adducts of bis(acetylacetonato)zinc(II) with 1,10-phenanthroline and 2,2'-bipyridine
Brahma, Sanjaya; Sachin, H. P.; Shivashankar, S. A.; Narasimhamurthy, T.; Rathore, R. S.; Acta Crystallographica Section C 64 (2008) m140–m143; doi:10.1107/S0108270108003818

data_2016495
_publ_section_title
;
 Adducts of bis(acetylacetonato)zinc(II) with 1,10-phenanthroline and
 2,2'-bipyridine
;
_journal_coeditor_code           GG3140
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m140
_journal_page_last               m143
_journal_paper_doi               10.1107/S0108270108003818
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn (C5 H7 O2)2 (C10 H8 N2)]'
_chemical_formula_moiety         'C20 H22 N2 O4 Zn'
_chemical_formula_sum            'C20 H22 N2 O4 Zn'
_chemical_formula_weight         419.77
_chemical_melting_point          503
_chemical_name_systematic
;
bis(acetylacetonato-\k^2^O,O')(2,2'-bipyridine-\k^2^N,N')zinc(II)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1594(3)
_cell_length_b                   15.3466(6)
_cell_length_c                   15.5582(6)
_cell_measurement_reflns_used    8341
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.62
_cell_volume                     1948.18(13)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics
'Diamond (Brandenburg & Berndt, 1999) and PLATON (Spek, 2003)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Version 6.1; Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w-scans'
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15162
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.288
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.168
_refine_ls_abs_structure_details 'Flack (1983), 1632 Friedel pairs'
_refine_ls_abs_structure_Flack   0.027(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0214P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0525
_reflns_number_gt                3690
_reflns_number_total             3822
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3140.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2016495
_cod_database_fobs_code          2016495