#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/24/2232403.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2232403
loop_
_publ_author_name
'Gao, Po'
'Hou, Hai-Ge'
'Gao, Ting'
'Yang, Jing-Lin'
'Yang, Yu'
_publ_section_title
;
 catena-Poly[[bis(μ-2-formyl-6-methoxyphenolato)copper(II)sodium]-μ-nitrato]
;
_journal_coeditor_code           NG5236
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1522
_journal_paper_doi               10.1107/S1600536811040025
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu Na (C8 H7 O3)2 (N O3)]'
_chemical_formula_moiety         'C16 H14 Cu N Na O9'
_chemical_formula_sum            'C16 H14 Cu N Na O9'
_chemical_formula_weight         450.81
_chemical_name_systematic
;
catena-Poly[[bis(μ-2-formyl-6-methoxyphenolato)copper(II)sodium]-
μ-nitrato]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.737(2)
_cell_length_b                   13.165(4)
_cell_length_c                   16.889(6)
_cell_measurement_reflns_used    15663
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.06
_cell_volume                     1720.3(9)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (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 R-AXIS RAPID'
_diffrn_measurement_method       ω
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16868
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.349
_exptl_absorpt_correction_T_max  0.6909
_exptl_absorpt_correction_T_min  0.6482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.213
_refine_ls_abs_structure_details 'Flack (1983), 1671 Friedel pairs'
_refine_ls_abs_structure_Flack   0.007(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0213
_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/[σ²(Fo²)+(0.0375P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0566
_reflns_number_gt                3692
_reflns_number_total             3926
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ng5236.cif
_cod_data_source_block           I
_cod_original_cell_volume        1720.2(9)
_cod_database_code               2232403
_cod_database_fobs_code          2232403
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
C C1 0.0679(2) 0.92359(12) 0.67688(10) 0.0321(3) Uani d . 1 1
C C2 0.0859(2) 1.02319(13) 0.70061(11) 0.0375(4) Uani d . 1 1
H H2 0.0378 1.0749 0.6703 0.045 Uiso calc R 1 1
C C3 0.1765(2) 1.04734(13) 0.77039(12) 0.0411(4) Uani d . 1 1
H H3 0.1895 1.1148 0.7856 0.049 Uiso calc R 1 1
C C4 0.2450(3) 0.97166(13) 0.81555(10) 0.0406(4) Uani d . 1 1
H H4 0.3025 0.9878 0.8622 0.049 Uiso calc R 1 1
C C5 0.2298(2) 0.86831(12) 0.79230(10) 0.0331(3) Uani d . 1 1
C C6 0.14000(19) 0.84231(11) 0.72185(10) 0.0293(3) Uani d . 1 1
C C7 0.3021(2) 0.79245(15) 0.84132(11) 0.0401(4) Uani d . 1 1
H H7 0.3452 0.8149 0.8897 0.048 Uiso calc R 1 1
C C8 -0.0953(3) 0.96653(15) 0.56154(13) 0.0484(5) Uani d . 1 1
H H8A -0.1781 1.0034 0.5926 0.073 Uiso calc R 1 1
H H8B -0.1529 0.9341 0.5180 0.073 Uiso calc R 1 1
H H8C -0.0095 1.0126 0.5416 0.073 Uiso calc R 1 1
C C9 0.0758(2) 0.44760(12) 0.54819(9) 0.0309(3) Uani d . 1 1
C C10 0.0625(3) 0.34687(13) 0.52792(12) 0.0421(4) Uani d . 1 1
H H10 0.0032 0.3281 0.4823 0.051 Uiso calc R 1 1
C C11 0.1387(3) 0.27166(13) 0.57635(13) 0.0495(5) Uani d . 1 1
H H11 0.1292 0.2036 0.5622 0.059 Uiso calc R 1 1
C C12 0.2248(3) 0.29714(13) 0.64274(12) 0.0446(5) Uani d . 1 1
H H12 0.2738 0.2466 0.6740 0.054 Uiso calc R 1 1
C C13 0.2416(3) 0.40139(11) 0.66559(10) 0.0337(3) Uani d . 1 1
C C14 0.1682(2) 0.47851(12) 0.61750(9) 0.0287(3) Uani d . 1 1
C C15 0.3276(2) 0.42379(13) 0.73717(11) 0.0379(4) Uani d . 1 1
H H15 0.3728 0.3688 0.7648 0.046 Uiso calc R 1 1
C C16 -0.0964(3) 0.50378(17) 0.43943(13) 0.0513(5) Uani d . 1 1
H H16A -0.0241 0.4728 0.4000 0.077 Uiso calc R 1 1
H H16B -0.1458 0.5650 0.4185 0.077 Uiso calc R 1 1
H H16C -0.1872 0.4577 0.4538 0.077 Uiso calc R 1 1
Cu Cu1 0.25742(3) 0.636953(13) 0.726538(11) 0.03049(6) Uani d . 1 1
N N1 0.5362(2) 0.72115(11) 0.60308(10) 0.0391(3) Uani d . 1 1
Na Na1 0.03464(14) 0.71081(6) 0.56511(5) 0.0556(2) Uani d . 1 1
O O1 -0.01427(18) 0.89168(9) 0.60950(8) 0.0423(3) Uani d . 1 1
O O2 0.11760(15) 0.74989(9) 0.69651(7) 0.0349(3) Uani d . 1 1
O O3 0.31612(18) 0.69909(10) 0.82857(8) 0.0433(3) Uani d . 1 1
O O4 0.00468(16) 0.52733(9) 0.50775(7) 0.0367(3) Uani d . 1 1
O O5 0.17851(16) 0.57479(8) 0.63174(7) 0.0330(2) Uani d . 1 1
O O6 0.34982(16) 0.50983(9) 0.76779(8) 0.0386(3) Uani d . 1 1
O O7 0.51745(17) 0.70304(11) 0.67537(8) 0.0449(3) Uani d . 1 1
O O8 0.4100(2) 0.74389(12) 0.56117(8) 0.0547(4) Uani d . 1 1
O O9 0.6790(2) 0.7162(2) 0.57232(13) 0.0937(7) Uani d . 1 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 C1 C2 . . 125.48(15)
O1 C1 C6 . . 113.20(14)
C2 C1 C6 . . 121.31(16)
C1 C2 C3 . . 120.59(16)
C1 C2 H2 . . 119.7
C3 C2 H2 . . 119.7
C4 C3 C2 . . 119.82(16)
C4 C3 H3 . . 120.1
C2 C3 H3 . . 120.1
C3 C4 C5 . . 120.89(17)
C3 C4 H4 . . 119.6
C5 C4 H4 . . 119.6
C7 C5 C6 . . 120.96(15)
C7 C5 C4 . . 118.82(16)
C6 C5 C4 . . 120.21(15)
O2 C6 C5 . . 124.49(14)
O2 C6 C1 . . 118.32(15)
C5 C6 C1 . . 117.18(14)
O3 C7 C5 . . 128.84(17)
O3 C7 H7 . . 115.6
C5 C7 H7 . . 115.6
O1 C8 H8A . . 109.5
O1 C8 H8B . . 109.5
H8A C8 H8B . . 109.5
O1 C8 H8C . . 109.5
H8A C8 H8C . . 109.5
H8B C8 H8C . . 109.5
O4 C9 C10 . . 125.88(16)
O4 C9 C14 . . 113.03(14)
C10 C9 C14 . . 121.08(16)
C9 C10 C11 . . 120.06(18)
C9 C10 H10 . . 120.0
C11 C10 H10 . . 120.0
C12 C11 C10 . . 120.92(16)
C12 C11 H11 . . 119.5
C10 C11 H11 . . 119.5
C11 C12 C13 . . 120.54(17)
C11 C12 H12 . . 119.7
C13 C12 H12 . . 119.7
C15 C13 C14 . . 121.97(15)
C15 C13 C12 . . 118.31(16)
C14 C13 C12 . . 119.70(16)
O5 C14 C13 . . 124.79(15)
O5 C14 C9 . . 117.52(14)
C13 C14 C9 . . 117.69(15)
O6 C15 C13 . . 127.26(15)
O6 C15 H15 . . 116.4
C13 C15 H15 . . 116.4
O4 C16 H16A . . 109.5
O4 C16 H16B . . 109.5
H16A C16 H16B . . 109.5
O4 C16 H16C . . 109.5
H16A C16 H16C . . 109.5
H16B C16 H16C . . 109.5
O5 Cu1 O2 . . 85.95(5)
O5 Cu1 O6 . . 92.82(5)
O2 Cu1 O6 . . 166.56(5)
O5 Cu1 O3 . . 174.40(6)
O2 Cu1 O3 . . 92.28(5)
O6 Cu1 O3 . . 87.66(6)
O5 Cu1 O7 . . 97.15(5)
O2 Cu1 O7 . . 95.67(5)
O6 Cu1 O7 . . 97.76(5)
O3 Cu1 O7 . . 88.31(6)
O5 Cu1 Na1 . . 43.75(4)
O2 Cu1 Na1 . . 43.08(4)
O6 Cu1 Na1 . . 136.46(4)
O3 Cu1 Na1 . . 135.18(4)
O7 Cu1 Na1 . . 91.92(4)
O9 N1 O8 . . 118.74(18)
O9 N1 O7 . . 120.58(18)
O8 N1 O7 . . 120.68(16)
O9 N1 Na1 . 4_566 67.31(13)
O8 N1 Na1 . 4_566 51.77(9)
O7 N1 Na1 . 4_566 170.58(13)
O2 Na1 O5 . . 66.12(4)
O2 Na1 O8 . 4_466 151.95(6)
O5 Na1 O8 . 4_466 141.87(6)
O2 Na1 O1 . . 63.72(4)
O5 Na1 O1 . . 129.54(5)
O8 Na1 O1 4_466 . 88.25(6)
O2 Na1 O4 . . 124.94(5)
O5 Na1 O4 . . 61.52(4)
O8 Na1 O4 4_466 . 82.27(5)
O1 Na1 O4 . . 165.61(6)
O2 Na1 O9 . 4_466 127.27(7)
O5 Na1 O9 . 4_466 118.04(7)
O8 Na1 O9 4_466 4_466 47.97(5)
O1 Na1 O9 . 4_466 88.98(7)
O4 Na1 O9 . 4_466 92.63(7)
O2 Na1 O9 . 1_455 102.93(7)
O5 Na1 O9 . 1_455 117.63(7)
O8 Na1 O9 4_466 1_455 68.52(6)
O1 Na1 O9 . 1_455 79.21(7)
O4 Na1 O9 . 1_455 87.24(7)
O9 Na1 O9 4_466 1_455 115.72(6)
O2 Na1 O8 . . 73.79(5)
O5 Na1 O8 . . 70.20(5)
O8 Na1 O8 4_466 . 109.77(5)
O1 Na1 O8 . . 90.86(5)
O4 Na1 O8 . . 102.50(6)
O9 Na1 O8 4_466 . 61.80(5)
O9 Na1 O8 1_455 . 169.91(7)
O2 Na1 N1 . 4_466 145.87(6)
O5 Na1 N1 . 4_466 132.26(6)
O8 Na1 N1 4_466 4_466 23.83(5)
O1 Na1 N1 . 4_466 90.01(5)
O4 Na1 N1 . 4_466 85.69(5)
O9 Na1 N1 4_466 4_466 24.23(5)
O9 Na1 N1 1_455 4_466 92.20(6)
O8 Na1 N1 . 4_466 85.98(5)
O2 Na1 Cu1 . . 33.40(3)
O5 Na1 Cu1 . . 33.32(3)
O8 Na1 Cu1 4_466 . 171.94(5)
O1 Na1 Cu1 . . 96.23(4)
O4 Na1 Cu1 . . 94.51(4)
O9 Na1 Cu1 4_466 . 125.19(5)
O9 Na1 Cu1 1_455 . 118.86(6)
O8 Na1 Cu1 . . 63.60(3)
N1 Na1 Cu1 4_466 . 148.94(5)
C1 O1 C8 . . 117.75(14)
C1 O1 Na1 . . 117.80(10)
C8 O1 Na1 . . 123.41(12)
C6 O2 Cu1 . . 124.46(10)
C6 O2 Na1 . . 123.21(11)
Cu1 O2 Na1 . . 103.51(5)
C7 O3 Cu1 . . 122.72(12)
C9 O4 C16 . . 117.21(14)
C9 O4 Na1 . . 119.25(10)
C16 O4 Na1 . . 123.29(11)
C14 O5 Cu1 . . 126.82(10)
C14 O5 Na1 . . 128.20(11)
Cu1 O5 Na1 . . 102.93(5)
C15 O6 Cu1 . . 125.21(11)
N1 O7 Cu1 . . 121.78(11)
N1 O8 Na1 . 4_566 104.40(12)
N1 O8 Na1 . . 136.74(11)
Na1 O8 Na1 4_566 . 116.83(6)
N1 O9 Na1 . 4_566 88.46(14)
N1 O9 Na1 . 1_655 157.32(17)
Na1 O9 Na1 4_566 1_655 112.18(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 . 1.370(2) ?
C1 C2 . 1.378(2) ?
C1 C6 . 1.426(2) ?
C2 C3 . 1.407(3) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.362(3) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.421(2) ?
C4 H4 . 0.9300 ?
C5 C7 . 1.413(2) ?
C5 C6 . 1.420(2) ?
C6 O2 . 1.3013(19) ?
C7 O3 . 1.252(2) ?
C7 H7 . 0.9300 ?
C8 O1 . 1.421(2) ?
C8 H8A . 0.9600 ?
C8 H8B . 0.9600 ?
C8 H8C . 0.9600 ?
C9 O4 . 1.368(2) ?
C9 C10 . 1.373(2) ?
C9 C14 . 1.431(2) ?
C10 C11 . 1.413(3) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.347(3) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.431(2) ?
C12 H12 . 0.9300 ?
C13 C15 . 1.411(3) ?
C13 C14 . 1.419(2) ?
C14 O5 . 1.2925(19) ?
C15 O6 . 1.257(2) ?
C15 H15 . 0.9300 ?
C16 O4 . 1.428(2) ?
C16 H16A . 0.9600 ?
C16 H16B . 0.9600 ?
C16 H16C . 0.9600 ?
Cu1 O5 . 1.8989(12) yes
Cu1 O2 . 1.9074(12) yes
Cu1 O6 . 1.9487(12) yes
Cu1 O3 . 1.9608(14) yes
Cu1 O7 . 2.3560(14) yes
Cu1 Na1 . 3.3688(11) ?
N1 O9 . 1.223(2) ?
N1 O8 . 1.243(2) ?
N1 O7 . 1.252(2) ?
N1 Na1 4_566 2.978(2) ?
Na1 O2 . 2.3667(16) yes
Na1 O5 . 2.3900(14) yes
Na1 O8 4_466 2.4154(17) yes
Na1 O1 . 2.5249(15) yes
Na1 O4 . 2.6129(16) yes
Na1 O9 4_466 2.749(2) yes
Na1 O9 1_455 2.755(2) yes
Na1 O8 . 2.937(2) yes
Na1 N1 4_466 2.978(2) ?
O8 Na1 4_566 2.4154(17) ?
O9 Na1 4_566 2.749(2) ?
O9 Na1 1_655 2.755(2) ?
