Poly[[[(4,7-diphenyl-1,10-phenanthroline)zinc(II)]-μ-benzene-1,3-dicarboxylato] monohydrate]
Li, Xiu-Mei; Wang, Qing-Wei; Liu, Bo; Acta Crystallographica Section E 62 (2006) m2813–m2815; doi:10.1107/S160053680603193X

data_2211013
_publ_section_title
;Poly[[[(4,7-diphenyl-1,10-phenanthroline)zinc(II)]-\m-benzene-1,3-dicarboxylato]
 monohydrate]
;
_journal_coeditor_code           HB2087
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2813
_journal_page_last               m2815
_journal_paper_doi               10.1107/S160053680603193X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn (C8 H4 O4) (C24 H16 N2)], H2 O1'
_chemical_formula_moiety         'C32 H20 N2 O4 Zn, H2 O'
_chemical_formula_sum            'C32 H22 N2 O5 Zn'
_chemical_formula_weight         579.89
_chemical_name_systematic
;Poly[[(4,7-diphenyl-1,10-phenanthroline)zinc(II)]-\m-benzene-1,3-dicarboxylato]
monohydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.647(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4746(16)
_cell_length_b                   12.5849(17)
_cell_length_c                   17.284(2)
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.37
_cell_volume                     2479.1(6)
_computing_cell_refinement       'SAINT (Bruker, 1998 or 2000)'
_computing_data_collection       'SMART (Bruker, 1998 or 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'SHELXTL and MERCURY (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13506
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.040
_exptl_absorpt_correction_T_max  0.833
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.573
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4957
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0609P)^2^+0.0069P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                4296
_reflns_number_total             4957
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2087.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2479.2(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211013
_cod_database_fobs_code          2211013