<i>catena</i>-Poly[[[bis(3-hydroxyadamantane-1-carboxylato-κ<i>O</i>^1^)(3-hydroxyadamantane-1-carboxylic acid-κ<i>O</i>^1^)zinc(II)]-μ~2~-4,4'-bipyridine] monohydrate]
Shen, Jin-Bei; Guan, Quan-Yin; Chen, Xiao-Ju; Zhao, Guo-Liang; Acta Crystallographica Section E 67 (2011) m715–m716; doi:10.1107/S1600536811016424

data_2230331
_publ_section_title
;
 <i>catena</i>-Poly[[[bis(3-hydroxyadamantane-1-carboxylato-\k<i>O</i>^1^)(3-hydroxyadamantane-1-carboxylic
 acid-\k<i>O</i>^1^)zinc(II)]-\m~2~-4,4'-bipyridine] monohydrate]
;
_journal_coeditor_code           HB5859
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m715
_journal_page_last               m716
_journal_paper_doi               10.1107/S1600536811016424
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Zn (C11 H15 O3)2 (C10 H8 N2) (C11 H16 O3)], H2 O'
_chemical_formula_moiety         'C43 H54 N2 O9 Zn, H2 O'
_chemical_formula_sum            'C43 H56 N2 O10 Zn'
_chemical_formula_weight         826.27
_chemical_name_systematic
;
<i>catena</i>-Poly[[[bis(3-hydroxyadamantane-1-carboxylato-
\k<i>O</i>^1^)(3-hydroxyadamantane-1-carboxylic acid-\k<i>O</i>^1^)zinc(II)]-
\m~2~-4,4'-bipyridine] monohydrate]
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 92.6420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8778(2)
_cell_length_b                   16.6364(2)
_cell_length_c                   13.26550(10)
_cell_measurement_reflns_used    5047
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.31
_cell_volume                     3941.26(7)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26431
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.333
_refine_ls_abs_structure_details 'Flack (1983), <b>3423 Friedel pairs</b>'
_refine_ls_abs_structure_Flack   0.202(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         6904
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0484P)^2^+1.9133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                6188
_reflns_number_total             6904
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5859.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2230331
_cod_database_fobs_code          2230331