[Malonato(2{-})-κ^2^<i>O</i>,<i>O</i>']bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')zinc(II) pentahydrate
Chen, Yan-Min; Xie, Qing-Fan; Acta Crystallographica Section E 67 (2011) m66–m67; doi:10.1107/S1600536810049573

data_2228894
_publ_section_title
;
 [Malonato(2{-})-\k^2^<i>O</i>,<i>O</i>']bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc(II)
 pentahydrate
;
_journal_coeditor_code           VM2055
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m66
_journal_page_last               m67
_journal_paper_doi               10.1107/S1600536810049573
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (C3 H2 O4) (C12 H8 N2)2], 5H2 O'
_chemical_formula_moiety         'C27 H18 N4 O4 Zn, 5(H2 O)'
_chemical_formula_sum            'C27 H28 N4 O9 Zn'
_chemical_formula_weight         617.90
_chemical_name_systematic
;
[Malonato(2-)-\k^2^<i>O</i>,<i>O</i>']bis(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')zinc(II) pentahydrate
;
_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                84.682(2)
_cell_angle_beta                 76.965(3)
_cell_angle_gamma                72.834(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3802(15)
_cell_length_b                   10.580(3)
_cell_length_c                   13.059(2)
_cell_measurement_reflns_used    6521
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.46
_cell_volume                     1334.5(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13993
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  0.8429
_exptl_absorpt_correction_T_min  0.7842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bolck
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.798
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5236
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.05P)^2^+1.22P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                4851
_reflns_number_total             5236
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vm2055.cif
_cod_data_source_block           I
_cod_original_cell_volume        1334.5(4)
_cod_database_code               2228894
_cod_database_fobs_code          2228894