<i>catena</i>-Poly[[(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II)]-μ-5-hydroxyisophthalato-κ^2^<i>O</i>^1^:<i>O</i>^3^]
Wang, Ming-Hui; Wu, Jing-Gui; Luan, Guo-You; Acta Crystallographica Section E 63 (2007) m1039–m1041; doi:10.1107/S1600536807010999

data_2213072
_publ_section_title
<i>catena</i>-Poly[[(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)]-\m-5-hydroxyisophthalato-\k^2^<i>O</i>^1^:<i>O</i>^3^]
_journal_coeditor_code           ZL2006
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1039
_journal_page_last               m1041
_journal_paper_doi               10.1107/S1600536807010999
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C8 H4 O5) (C10 H8 N2)]'
_chemical_formula_moiety         'C20 H12 Cu N2 O5'
_chemical_formula_sum            'C20 H12 Cu N2 O5'
_chemical_formula_weight         423.86
_chemical_name_systematic
;
catena-[[(1,10-phenanthroline-\k^2^N,N')copper(II)]-\m-5-
hydroxyisophthalato-\k^2^O^1^:O^3^]
;
_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                 99.599(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.007(2)
_cell_length_b                   15.251(4)
_cell_length_c                   11.5785(17)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.42
_cell_measurement_theta_min      2.68
_cell_volume                     1742.3(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 2001)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \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  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5002
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.290
_exptl_absorpt_correction_T_max  0.7237
_exptl_absorpt_correction_T_min  0.6475
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.398
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0576P)^2^+0.5015P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                3555
_reflns_number_total             3987
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2006.cif
_cod_data_source_block           I
_cod_original_cell_volume        1742.4(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2213072
_cod_database_fobs_code          2213072