Diaquabis(4,5-diazafluoren-9-one-κ^2^<i>N,N</i>')zinc(II) dinitrate
Zhang, Rong Lan; Zhao, Jian She; Shi, Qi Zhen; Ng, Seik Weng; Acta Crystallographica Section E 59 (2003) m476–m477; doi:10.1107/S1600536803012911

data_2202630
_publ_section_title
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 Diaquabis(4,5-diazafluoren-9-one-\k^2^<i>N,N</i>')zinc(II) dinitrate
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m476
_journal_page_last               m477
_journal_paper_doi               10.1107/S1600536803012911
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Zn (C11 H6 N2 O)2 (H2 O)2] (N O3)2'
_chemical_formula_moiety         'C22 H16 N4 O4 Zn 2+, 2N1 O3 1-'
_chemical_formula_sum            'C22 H16 N6 O10 Zn'
_chemical_formula_weight         589.78
_chemical_name_systematic
;
Diaquabis(4,5-diazafluoren-9-one-\k^2^N,N')zinc(II) dinitrate
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.909(4)
_cell_angle_beta                 91.394(4)
_cell_angle_gamma                99.860(4)
_cell_formula_units_Z            1
_cell_length_a                   6.989(2)
_cell_length_b                   8.283(3)
_cell_length_c                   10.222(3)
_cell_measurement_reflns_used    583
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.3
_cell_measurement_theta_min      3.0
_cell_volume                     580.4(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.91
_diffrn_measured_fraction_theta_max 0.91
_diffrn_measurement_device_type  'Bruker AXS 1K CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.034
_diffrn_reflns_av_sigmaI/netI    0.101
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3777
_diffrn_reflns_theta_full        28.3
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.13
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.69
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.78
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.78
_refine_ls_R_factor_all          0.080
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0431P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.097
_refine_ls_wR_factor_ref         0.106
_reflns_number_gt                1462
_reflns_number_total             2623
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6042.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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               2202630
_cod_database_fobs_code          2202630