<i>catena</i>-Poly[[[(pyrazino[2,3-<i>f</i>][1,10]phenanthroline)copper(II)]-μ-4,4'-oxydibenzoato] monohydrate]
Chun-Bo Liu; Yang Liu; Lu Lu; Jun Sun; Acta Crystallographica Section E 63 (2007) m2823–m2823; doi:10.1107/S1600536807051963

data_2215959
_publ_section_title
;<i>catena</i>-Poly[[[(pyrazino[2,3-<i>f</i>][1,10]phenanthroline)copper(II)]-\m-4,4'-oxydibenzoato]
 monohydrate]
;
_journal_coeditor_code           HB2595
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2823
_journal_page_last               m2823
_journal_paper_doi               10.1107/S1600536807051963
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C14 H8 O5) (C14 H8 N4)], H2 O'
_chemical_formula_moiety         'C28 H16 Cu N4 O5, H2 O'
_chemical_formula_sum            'C28 H18 Cu N4 O6'
_chemical_formula_weight         570.00
_chemical_name_systematic
;
catena-Poly[[[(pyrazino[2,3-f][1,10]phenanthroline)copper(II)]-\m-4,4'-
oxydibenzoato] 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                 91.87(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8092(12)
_cell_length_b                   14.635(3)
_cell_length_c                   27.600(6)
_cell_measurement_reflns_used    16143
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.01
_cell_volume                     2345.2(9)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotor target'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            21478
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5350
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0434P)^2^+1.748P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                4136
_reflns_number_total             5350
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2595.cif
_cod_data_source_block           I
_cod_original_cell_volume        2345.2(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215959
_cod_database_fobs_code          2215959