Hexaaquazinc(II) bis(2,4,5-tricarboxybenzoate) 4,5-diazafluoren-9-one disolvate dihydrate
Yang, Gui-Fu; Zhao, Ya-Hui; Acta Crystallographica Section E 66 (2010) m804–; doi:10.1107/S1600536810021641

data_2226418
_publ_section_title
;
 Hexaaquazinc(II) bis(2,4,5-tricarboxybenzoate) 4,5-diazafluoren-9-one
 disolvate dihydrate
;
_journal_coeditor_code           ER2077
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m804
_journal_paper_doi               10.1107/S1600536810021641
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Zn (H2 O)6] (C10 H5 O8)2, 2C11 H6 N2 O, 2H2 O'
_chemical_formula_moiety
'H12 O6 Zn 2+, 2(C10 H5 O8 -), 2(C11 H6 N2 O), 2(H2 O)'
_chemical_formula_sum            'C42 H38 N4 O26 Zn'
_chemical_formula_weight         1080.13
_chemical_name_systematic
;
Hexaaquazinc(II) bis(2,4,5-tricarboxybenzoate) 4,5-diazafluoren-9-one
disolvate dihydrate
;
_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                77.964(5)
_cell_angle_beta                 77.709(5)
_cell_angle_gamma                89.948(5)
_cell_formula_units_Z            1
_cell_length_a                   8.380(5)
_cell_length_b                   9.757(5)
_cell_length_c                   14.107(5)
_cell_measurement_reflns_used    6265
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.08
_cell_volume                     1101.1(10)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0137
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6855
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  10
_diffrn_standards_number         156
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  0.8845
_exptl_absorpt_correction_T_min  0.8363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.338
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+0.2811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0858
_reflns_number_gt                4670
_reflns_number_total             5060
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            er2077.cif
_cod_data_source_block           I
_cod_original_cell_volume        1101.1(9)
_cod_database_code               2226418
_cod_database_fobs_code          2226418