<i>catena</i>-Poly[[[aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')zinc]-μ-acetylenedicarboxylato-κ^2^<i>O</i>^1^:<i>O</i>^2^] monohydrate]
Fettouhi, Mohammed; Acta Crystallographica Section E 68 (2012) m895–; doi:10.1107/S1600536812025068

data_2235365
_publ_section_title
;
 <i>catena</i>-Poly[[[aqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc]-\m-acetylenedicarboxylato-\k^2^<i>O</i>^1^:<i>O</i>^2^]
 monohydrate]
;
_journal_coeditor_code           BT5933
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m895
_journal_paper_doi               10.1107/S1600536812025068
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn (C4 O4) (C12 H8 N2) (H2 O1)], H2 O'
_chemical_formula_moiety         'C16 H10 N2 O5 Zn, H2 O'
_chemical_formula_sum            'C16 H12 N2 O6 Zn'
_chemical_formula_weight         393.65
_chemical_name_systematic
;
<i>catena</i>-Poly[[[aqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc]-
\m-acetylenedicarboxylato-\k^2^<i>O</i>^1^:<i>O</i>^2^] monohydrate]
;
_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                105.062(2)
_cell_angle_beta                 101.287(2)
_cell_angle_gamma                99.131(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9592(8)
_cell_length_b                   7.9598(8)
_cell_length_c                   13.3712(13)
_cell_measurement_reflns_used    6941
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      1.63
_cell_volume                     782.30(14)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PublCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Smart Apex area detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6649
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    1.607
_exptl_absorpt_correction_T_max  0.8958
_exptl_absorpt_correction_T_min  0.5878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3398
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0449P)^2^+1.0051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                3069
_reflns_number_total             3398
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            bt5933.cif
_cod_data_source_block           I
_cod_original_cell_volume        782.30(13)
_cod_database_code               2235365
_cod_database_fobs_code          2235365