Poly[[[<i>trans</i>-bis(3-aminopyridine)copper(II)]-μ~3~-5-hydroxy-1,3-benzenedicarboxylato] monohydrate]
Wu, Jian-Yi; Feng, De-Ming; He, Hong-Yin; Wang, Qing-Xiang; Zhu, Long-Guan; Acta Crystallographica Section E 61 (2005) m1779–m1781; doi:10.1107/S1600536805025535

data_2206747
_publ_section_title
;Poly[[[<i>trans</i>-bis(3-aminopyridine)copper(II)]-\m~3~-5-hydroxy-1,3-benzenedicarboxylato]
 monohydrate]
;
_journal_coeditor_code           LH6487
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1779
_journal_page_last               m1781
_journal_paper_doi               10.1107/S1600536805025535
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (C8 H4 O5) (C5 H6 N2)2], H2 O'
_chemical_formula_moiety         'C18 H16 Cu N4 O5, H2 O'
_chemical_formula_sum            'C18 H18 Cu N4 O6'
_chemical_formula_weight         449.90
_chemical_name_systematic
;
Poly[[[trans-bis(3-aminopyridine)copper(II)]-\m~3~-5-hydroxy-1,3-
benzenedicarboxylato] monohydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.197(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3222(9)
_cell_length_b                   11.5993(10)
_cell_length_c                   16.0222(14)
_cell_measurement_reflns_used    2213
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.939
_cell_measurement_theta_min      2.171
_cell_volume                     1881.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX 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  0.0699
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9360
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.206
_exptl_absorpt_correction_T_max  0.8033
_exptl_absorpt_correction_T_min  0.7526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.538
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3313
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0656P)^2^5] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                2556
_reflns_number_total             3313
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6487.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2206747
_cod_database_fobs_code          2206747