#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/62/2016208.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_2016208
loop_
_publ_author_name
'Platt, Andrew W. G.'
'Lees, Anthony M. J.'
_publ_section_title
;catena-Poly[[bis(nitrato-κ²O,O')copper(II)]-μ-propane-1,3-diylbis(diphenylphosphine
 oxide)-κ²O:O']
;
_journal_coeditor_code           HJ3050
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m433
_journal_page_last               m435
_journal_paper_doi               10.1107/S0108270107038711
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (N O3)2 (C27 H26 O2 P2)]'
_chemical_formula_moiety         'C27 H26 Cu N2 O8 P2'
_chemical_formula_sum            'C27 H26 Cu N2 O8 P2'
_chemical_formula_weight         631.98
_chemical_name_systematic
;
catena-Poly[[bis(nitrato-κ²O,O')copper(II)]-μ-propane-1,3-
diylbis(diphenylphosphine oxide)-κO:O']
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.95850(10)
_cell_length_b                   16.8134(4)
_cell_length_c                   21.6220(5)
_cell_measurement_reflns_used    3747
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     2893.23(10)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) and COLLECT'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'SNOOPI (Davies, 1983)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and enCIFer (Allen et al., 2004)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25739
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_T_max  0.9909
_exptl_absorpt_correction_T_min  0.7581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            'Pale Blue'
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blade
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.533
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0074P)²+4.6738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.082
_reflns_number_gt                2783
_reflns_number_total             3315
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hj3050.cif
_cod_data_source_block           I
_cod_database_code               2016208
_cod_database_fobs_code          2016208
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'
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
Cu Cu1 0.5 0.29645(2) 0.25 0.01272(10) Uani d S 1
N N1 0.4265(2) 0.38394(11) 0.15499(9) 0.0178(4) Uani d . 1
O O1 0.33275(19) 0.21916(9) 0.22756(7) 0.0156(3) Uani d . 1
O O2 0.5502(2) 0.33970(10) 0.14447(8) 0.0207(4) Uani d . 1
O O3 0.3617(2) 0.38098(9) 0.20990(7) 0.0183(3) Uani d . 1
O O4 0.3672(2) 0.42924(10) 0.11622(8) 0.0232(4) Uani d . 1
P P1 0.29254(7) 0.14981(3) 0.18585(3) 0.01212(13) Uani d . 1
C C1 0.4729(3) 0.09367(13) 0.16184(10) 0.0146(5) Uani d . 1
C C2 0.6001(3) 0.13583(14) 0.13181(10) 0.0187(5) Uani d . 1
H H2 0.5918 0.1919 0.1274 0.026(2) Uiso calc R 1
C C3 0.7387(3) 0.09591(15) 0.10843(11) 0.0224(5) Uani d . 1
H H3 0.825 0.1244 0.0878 0.026(2) Uiso calc R 1
C C4 0.7505(3) 0.01396(16) 0.11541(12) 0.0253(6) Uani d . 1
H H4 0.8446 -0.0136 0.0989 0.026(2) Uiso calc R 1
C C5 0.6263(3) -0.02787(15) 0.14621(12) 0.0242(5) Uani d . 1
H H5 0.6368 -0.0837 0.1516 0.026(2) Uiso calc R 1
C C6 0.4856(3) 0.01174(14) 0.16930(11) 0.0191(5) Uani d . 1
H H6 0.3993 -0.017 0.1899 0.026(2) Uiso calc R 1
C C7 0.1942(3) 0.18336(13) 0.11563(10) 0.0150(5) Uani d . 1
C C8 0.1854(3) 0.13287(15) 0.06447(11) 0.0193(5) Uani d . 1
H H8 0.2364 0.0818 0.066 0.026(2) Uiso calc R 1
C C9 0.1021(3) 0.15735(16) 0.01119(11) 0.0241(5) Uani d . 1
H H9 0.0959 0.123 -0.0236 0.026(2) Uiso calc R 1
C C10 0.0282(3) 0.23186(16) 0.00889(11) 0.0253(6) Uani d . 1
H H10 -0.0296 0.2483 -0.0274 0.026(2) Uiso calc R 1
C C11 0.0383(3) 0.28245(16) 0.05930(12) 0.0265(6) Uani d . 1
H H11 -0.0113 0.3338 0.0573 0.026(2) Uiso calc R 1
C C12 0.1206(3) 0.25846(14) 0.11267(11) 0.0202(5) Uani d . 1
H H12 0.1268 0.2932 0.1472 0.026(2) Uiso calc R 1
C C13 0.1429(3) 0.08595(13) 0.22329(10) 0.0144(4) Uani d . 1
H H13A 0.0972 0.0473 0.1931 0.022(4) Uiso calc R 1
H H13B 0.1987 0.0559 0.2569 0.022(4) Uiso calc R 1
C C14 0 0.13635(18) 0.25 0.0137(6) Uani d S 1
H H14A -0.0455 0.171 0.217 0.022(4) Uiso calc PR 0.5
H H14B 0.0455 0.171 0.283 0.022(4) Uiso calc PR 0.5
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'
Cu Cu 0.3201 1.2651 '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'
P P 0.1023 0.0942 '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
_geom_angle_publ_flag
O1 Cu1 O1 . 4_655 94.95(9) yes
O1 Cu1 O2 . . 94.54(6) yes
O1 Cu1 O2 . 4_655 109.01(6) yes
O1 Cu1 O2 4_655 . 109.01(6) ?
O1 Cu1 O2 4_655 4_655 94.54(6) ?
O1 Cu1 O3 . . 89.41(6) yes
O1 Cu1 O3 . 4_655 166.62(6) ?
O1 Cu1 O3 4_655 . 166.62(6) yes
O1 Cu1 O3 4_655 4_655 89.41(6) ?
O2 Cu1 O2 . 4_655 145.14(8) yes
O2 Cu1 O3 . . 57.94(6) yes
O2 Cu1 O3 . 4_655 95.98(6) yes
O2 Cu1 O3 4_655 . 95.98(6) ?
O2 Cu1 O3 4_655 4_655 57.94(6) ?
O3 Cu1 O3 . 4_655 89.19(9) yes
O1 Cu1 N1 . . 91.57(6) yes
O1 Cu1 N1 4_655 . 137.68(6) yes
N1 Cu1 N1 4_655 . 110.89(8) yes
O2 N1 O3 . . 117.12(18) ?
O2 N1 O4 . . 123.10(19) ?
O3 N1 O4 . . 119.77(19) ?
P1 O1 Cu1 . . 145.11(10) ?
N1 O2 Cu1 . . 83.00(12) ?
N1 O3 Cu1 . . 101.87(12) ?
O1 P1 C1 . . 114.19(9) ?
O1 P1 C7 . . 110.77(10) ?
O1 P1 C13 . . 109.47(10) ?
C1 P1 C7 . . 105.59(10) ?
C1 P1 C13 . . 110.25(10) ?
C7 P1 C13 . . 106.23(10) ?
P1 C1 C2 . . 116.58(17) ?
P1 C1 C6 . . 123.06(17) ?
P1 C7 C8 . . 119.99(17) ?
P1 C7 C12 . . 120.38(17) ?
C2 C1 C6 . . 120.3(2) ?
C1 C2 C3 . . 120.0(2) ?
C1 C2 H2 . . 120.0 ?
C3 C2 H2 . . 120.0 ?
C2 C3 C4 . . 119.6(2) ?
C2 C3 H3 . . 120.2 ?
C4 C3 H3 . . 120.2 ?
C3 C4 C5 . . 120.5(2) ?
C3 C4 H4 . . 119.7 ?
C5 C4 H4 . . 119.7 ?
C4 C5 C6 . . 120.2(2) ?
C4 C5 H5 . . 119.9 ?
C6 C5 H5 . . 119.9 ?
C1 C6 C5 . . 119.3(2) ?
C1 C6 H6 . . 120.3 ?
C5 C6 H6 . . 120.3 ?
C8 C7 C12 . . 119.6(2) ?
C7 C8 C9 . . 120.0(2) ?
C7 C8 H8 . . 120.0 ?
C9 C8 H8 . . 120.0 ?
C8 C9 C10 . . 120.0(2) ?
C8 C9 H9 . . 120.0 ?
C10 C9 H9 . . 120.0 ?
C9 C10 C11 . . 120.2(2) ?
C9 C10 H10 . . 119.9 ?
C11 C10 H10 . . 119.9 ?
C10 C11 C12 . . 120.2(2) ?
C10 C11 H11 . . 119.9 ?
C12 C11 H11 . . 119.9 ?
C7 C12 C11 . . 120.0(2) ?
C7 C12 H12 . . 120.0 ?
C11 C12 H12 . . 120.0 ?
C14 C13 P1 . . 109.36(15) ?
C14 C13 H13A . . 109.8 ?
C14 C13 H13B . . 109.8 ?
P1 C13 H13A . . 109.8 ?
P1 C13 H13B . . 109.8 ?
H13A C13 H13B . . 108.2 ?
C13 C14 H14A . . 109.0 ?
C13 C14 H14A 4 . 109.0 ?
C13 C14 H14B . . 109.0 ?
C13 C14 H14B 4 . 109.0 ?
H14A C14 H14B . . 107.8 ?
C13 C14 C13 . 4 112.8(2) ?
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
Cu1 O1 . 1.9224(15) yes
Cu1 O1 4_655 1.9224(15) ?
Cu1 O2 4_655 2.4279(16) ?
Cu1 O2 . 2.4279(16) yes
Cu1 O3 4_655 1.9960(16) ?
Cu1 O3 . 1.9960(16) yes
Cu1 N1 . 2.5935(19) yes
Cu1 P1 . 3.2754(6) yes
N1 O2 . 1.254(2) yes
N1 O3 . 1.296(2) yes
N1 O4 . 1.227(2) yes
P1 O1 . 1.5084(16) yes
P1 C1 . 1.795(2) ?
P1 C7 . 1.799(2) ?
P1 C13 . 1.796(2) yes
C1 C2 . 1.396(3) ?
C1 C6 . 1.391(3) ?
C2 C3 . 1.386(3) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.389(4) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.384(4) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.395(3) ?
C5 H5 . 0.9500 ?
C6 H6 . 0.9500 ?
C7 C8 . 1.396(3) ?
C7 C12 . 1.394(3) ?
C8 C9 . 1.392(3) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.385(4) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.385(4) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.387(3) ?
C11 H11 . 0.9500 ?
C12 H12 . 0.9500 ?
C13 C14 . 1.532(3) yes
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C14 C13 4 1.532(3) ?
C14 H14A . 0.9900 ?
C14 H14B . 0.9900 ?
