<i>catena</i>-Poly[[(1,10-phenanthroline)copper(II)]-μ-oxalato]
Wang, Jun; Hou, Yong; Fang, Zhi-li; Acta Crystallographica Section E 66 (2010) m1229–; doi:10.1107/S1600536810035440

data_2228163
_publ_section_title
;
 <i>catena</i>-Poly[[(1,10-phenanthroline)copper(II)]-\m-oxalato]
;
_journal_coeditor_code           ZL2304
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1229
_journal_paper_doi               10.1107/S1600536810035440
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C2 O4) (C12 H8 N2)]'
_chemical_formula_moiety         'C14 H8 Cu N2 O4'
_chemical_formula_sum            'C14 H8 Cu N2 O4'
_chemical_formula_weight         331.76
_chemical_name_systematic
;
<i>catena</i>-Poly[[(1,10-phenanthroline)copper(II)]-\m-oxalato]
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1445(8)
_cell_length_b                   10.1443(9)
_cell_length_c                   13.3294(11)
_cell_measurement_reflns_used    2618
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.52
_cell_volume                     1236.50(18)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6811
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    1.784
_exptl_absorpt_correction_T_max  0.6118
_exptl_absorpt_correction_T_min  0.5438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.298
_refine_ls_abs_structure_details 'Flack (1983), 1217 Friedel pairs'
_refine_ls_abs_structure_Flack   0.019(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2618
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0243
_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^)+(0.0289P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0594
_reflns_number_gt                2373
_reflns_number_total             2618
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zl2304.cif
_cod_data_source_block           I
_cod_database_code               2228163
_cod_database_fobs_code          2228163