<i>catena</i>-Poly[[aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')zinc(II)]-μ-5-[4-(hydroxymethyl)benzyloxy]isophthalato-κ^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^-[aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')zinc(II)]-μ-5-[4-(hydroxymethyl)benzyloxy]isophthalato-κ^2^<i>O</i>^1^:<i>O</i>^3^]
E Yang; Xu-Chun Song; Li-Hua Wang; You-Dan Lin; Acta Crystallographica Section C 63 (2007) m481–m483; doi:10.1107/S0108270107046240

data_2016250
_publ_section_title
<i>catena</i>-Poly[[aqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc(II)]-\m-5-[4-(hydroxymethyl)benzyloxy]isophthalato-\k^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^-[aqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc(II)]-\m-5-[4-(hydroxymethyl)benzyloxy]isophthalato-\k^2^<i>O</i>^1^:<i>O</i>^3^]
_journal_coeditor_code           FG3050
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m481
_journal_page_last               m483
_journal_paper_doi               10.1107/S0108270107046240
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn2 (C16 H12 O6)2 (C12 H8 N2)2 (H2 O)2]'
_chemical_formula_moiety         'C56 H44 N4 O14 Zn2'
_chemical_formula_sum            'C56 H44 N4 O14 Zn2'
_chemical_formula_weight         1127.73
_chemical_name_systematic
;
catena-Poly[[aqua(1,10-phenanthroline-\k^2^N,N')zinc(II)]-
\m-5-[4-(hydroxymethyl)benzyloxy]isophthalato-\k^3^O^1^,O^1'^:O^3^-
[aqua(1,10-phenanthroline-\k^2^N,N')zinc(II)]-
\m-5-[4-(hydroxymethyl)benzyloxy]isophthalato-\k^2^O^1^:O^3^]
;
_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           SHELXL97
_cell_angle_alpha                105.2220(10)
_cell_angle_beta                 92.6320(10)
_cell_angle_gamma                103.8860(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6016(2)
_cell_length_b                   12.2791(3)
_cell_length_c                   19.6827(5)
_cell_measurement_reflns_used    5392
_cell_measurement_temperature    263(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.08
_cell_volume                     2383.82(10)
_computing_cell_refinement       'SAINT (Siemens,1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens,1996)'
_computing_molecular_graphics
;
DIAMOND (Version 2.1c; Bergerhoff <i>et al.</i>,  1996)
;
_computing_publication_material  'SHELXTL (Siemens, 1996)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      263(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Siemens SMART 1K 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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12481
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.084
_exptl_absorpt_correction_T_max  0.8990
_exptl_absorpt_correction_T_min  0.7726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.688
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         8350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0798
_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^)+(0.0526P)^2^+16.9982P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1758
_refine_ls_wR_factor_ref         0.2002
_reflns_number_gt                6518
_reflns_number_total             8350
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3050.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (11 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (11 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2016250
_cod_database_fobs_code          2016250