Poly[[(1,10-phenanthroline)(μ-<small>L</small>-tartrato)zinc] hexahydrate]
Dong, Gui-Ying; He, Cui-Hong; Liu, Tong-Fei; Cui, Guang-Hua; Deng, Xiao-Chen; Acta Crystallographica Section E 67 (2011) m1005–m1006; doi:10.1107/S1600536811024780

data_2230840
_publ_section_title
;
 Poly[[(1,10-phenanthroline)(\m-<small>L</small>-tartrato)zinc]
 hexahydrate]
;
_journal_coeditor_code           RK2279
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1005
_journal_page_last               m1006
_journal_paper_doi               10.1107/S1600536811024780
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (C4 H4 O6) (C12 H8 N2)], 6H2 O'
_chemical_formula_moiety         'C16 H12 N2 O6 Zn, 6(H2 O)'
_chemical_formula_sum            'C16 H24 N2 O12 Zn'
_chemical_formula_weight         501.76
_chemical_name_systematic
;
Poly[[(1,10-phenanthroline)(\m-L-tartrato)zinc] hexahydrate]
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.632(2)
_cell_length_b                   15.301(4)
_cell_length_c                   20.087(5)
_cell_measurement_reflns_used    3086
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.8
_cell_measurement_theta_min      4.3
_cell_volume                     2038.4(10)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16280
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.273
_exptl_absorpt_correction_T_max  0.8438
_exptl_absorpt_correction_T_min  0.7538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.292
_refine_ls_abs_structure_details 'Flack (1983), 1456 Friedel pairs'
_refine_ls_abs_structure_Flack   0.025(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3541
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0274
_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^)+(0.0466P)^2^+0.1360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                3251
_reflns_number_total             3541
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2279.cif
_cod_data_source_block           I
_cod_database_code               2230840
_cod_database_fobs_code          2230840