Redetermination of <i>catena</i>-poly[[nitrato(1,10-phenanthroline)copper(II)]-μ-nitrato]
Zhou, Xiao-Chun; Liu, Yin-Qiu; Acta Crystallographica Section E 63 (2007) m2268–m2268; doi:10.1107/S1600536807037154

data_2215080
_publ_section_title
;
 Redetermination of
 <i>catena</i>-poly[[nitrato(1,10-phenanthroline)copper(II)]-\m-nitrato]
;
_journal_coeditor_code           DN2223
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2268
_journal_page_last               m2268
_journal_paper_doi               10.1107/S1600536807037154
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (N O3)3 (C10 H8 N2)]'
_chemical_formula_moiety         'C12 H8 Cu N4 O6'
_chemical_formula_sum            'C12 H8 Cu N4 O6'
_chemical_formula_weight         367.77
_chemical_name_systematic
;
<i>catena</i>-poly[[nitrato(1,10-phenanthroline)copper(II)]-\m-nitrato]
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.686(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7832(15)
_cell_length_b                   9.1136(16)
_cell_length_c                   17.173(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1346.1(4)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia,
1997)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8361
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    1.663
_exptl_absorpt_correction_T_max  0.707
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             740.0
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0235
_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^)+(0.0308P)^2^+0.6118P] where P=(Fo^2^+2Fc^2^)3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0639
_reflns_number_gt                2071
_reflns_number_total             2595
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2223.cif
_cod_data_source_block           I
_cod_original_cell_volume        1346.2(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215080
_cod_database_fobs_code          2215080