Poly[tetra-μ~1,1~-azido-bis(μ~2~-pyrimidine-2-carboxylato)tricopper(II)]
Zhao, Jiong-Peng; Liu, Fu-Chen; Acta Crystallographica Section E 66 (2010) m973–; doi:10.1107/S1600536810027030

data_2227148
_publ_section_title
;
 Poly[tetra-\m~1,1~-azido-bis(\m~2~-pyrimidine-2-carboxylato)tricopper(II)]
;
_journal_coeditor_code           ZS2045
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m973
_journal_paper_doi               10.1107/S1600536810027030
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu3 (C5 H3 N2 O2)2 (N3)4]'
_chemical_formula_moiety         'C10 H6 Cu3 N16 O4'
_chemical_formula_sum            'C10 H6 Cu3 N16 O4'
_chemical_formula_weight         604.96
_chemical_name_common            'pyrimidine-2-carboxylate azido copperII)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 122.31(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.4743(15)
_cell_length_b                   14.997(3)
_cell_length_c                   9.479(4)
_cell_measurement_reflns_used    7433
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     898.0(5)
_computing_cell_refinement       '<i>PROCESS-AUTO</i> (Rigaku, 1998)'
_computing_data_collection
'<i>SCXmini Benchtop Crystallography System Software</i> (Rigaku, 2006)'
_computing_data_reduction        '<i>PROCESS-AUTO</i> (Rigaku, 1998)'
_computing_molecular_graphics
'<i>ORTEPIII</i> (Burnett & Johnson, 1996) and <i>PLATON</i> (Spek, 2009)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku SCXmini CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_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  0.0613
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7028
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.586
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.6250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>ABSCOR</i>; Higashi, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             594
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.460
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.238
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0521
_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^)+(0.0543P)^2^+2.0516P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                1305
_reflns_number_total             1572
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2045.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227148
_cod_database_fobs_code          2227148