#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/34/7023452.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7023452
loop_
_publ_author_name
'Zima, Vítězslav'
'Raja, Duraisamy Senthil'
'Lee, Yu-Shan'
'Chang, Ting-Guang'
'Wu, Cheng-You'
'Hu, Chien-Chieh'
'Lee, Kueir-Rarn'
'Lai, Juin-Yih'
'Yeh, Jui-Ming'
'Lin, Chia-Her'
_publ_section_title
;
 Alkaline-earth metal phosphonocarboxylates: synthesis, structures,
 chirality, and luminescence properties.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15332
_journal_page_last               15342
_journal_paper_doi               10.1039/c3dt51375k
_journal_volume                  42
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C5 H10 N O8 P Sr'
_chemical_formula_sum            'C5 H10 N O8 P Sr'
_chemical_formula_weight         330.73
_chemical_name_systematic
;
?
;
_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
_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                   7.3705(2)
_cell_length_b                   8.0800(3)
_cell_length_c                   16.6038(5)
_cell_measurement_reflns_used    6795
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.2346
_cell_measurement_theta_min      2.8036
_cell_volume                     988.82(5)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2010)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 2010)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9252
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    5.644
_exptl_absorpt_correction_T_max  0.4298
_exptl_absorpt_correction_T_min  0.3981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.120(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0225
_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/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0385
_refine_ls_wR_factor_ref         0.0395
_reflns_number_gt                2212
_reflns_number_total             2440
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51375k.txt
_cod_data_source_block           3
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               7023452
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_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sr1 Sr 0.92736(3) 0.33007(3) 0.568286(12) 0.01700(6) Uani 1 1 d .
P1 P 0.91214(8) 0.19162(7) 0.37196(3) 0.01534(13) Uani 1 1 d .
O1 O 0.7747(2) 0.20830(17) 0.43776(10) 0.0200(4) Uani 1 1 d .
O2 O 0.6062(2) 0.3063(2) 0.60379(10) 0.0280(4) Uani 1 1 d .
O3 O 0.8805(2) 0.3261(2) 0.30495(9) 0.0236(4) Uani 1 1 d .
H3C H 0.7745 0.3228 0.2900 0.035 Uiso 1 1 calc R
O4 O 1.0434(2) 0.2298(2) 0.72172(9) 0.0301(4) Uani 1 1 d .
O5 O 0.9552(2) 0.5884(2) 0.66243(10) 0.0299(4) Uani 1 1 d .
O6 O 1.0858(2) 0.5664(2) 0.48385(9) 0.0297(4) Uani 1 1 d .
O7 O 0.7868(2) 0.6014(2) 0.47577(10) 0.0299(4) Uani 1 1 d .
N1 N 0.8141(2) -0.1489(2) 0.36194(10) 0.0172(4) Uani 1 1 d .
H1A H 0.7420 -0.1207 0.4035 0.021 Uiso 1 1 d R
C1 C 0.8578(3) 0.0060(2) 0.31526(13) 0.0184(6) Uani 1 1 d .
H1B H 0.7549 0.0308 0.2809 0.022 Uiso 1 1 calc R
H1C H 0.9597 -0.0182 0.2802 0.022 Uiso 1 1 calc R
C2 C 0.7088(3) -0.2606(3) 0.30684(14) 0.0214(6) Uani 1 1 d .
H2A H 0.6938 -0.3680 0.3321 0.026 Uiso 1 1 calc R
H2B H 0.7755 -0.2761 0.2571 0.026 Uiso 1 1 calc R
C3 C 0.9818(3) -0.2283(3) 0.39500(14) 0.0210(6) Uani 1 1 d .
H3A H 1.0562 -0.1437 0.4200 0.025 Uiso 1 1 calc R
H3B H 1.0507 -0.2751 0.3507 0.025 Uiso 1 1 calc R
C4 C 0.5223(3) -0.1866(3) 0.28827(13) 0.0181(5) Uani 1 1 d .
C5 C 0.9448(4) -0.3636(3) 0.45631(13) 0.0214(5) Uani 1 1 d .
O1W O 0.9249(3) 0.0093(2) 0.58210(11) 0.0429(5) Uani 1 1 d .
H1WB H 1.0131 -0.0312 0.5557 0.064 Uiso 1 1 d R
H1WA H 0.8254 -0.0284 0.5639 0.064 Uiso 1 1 d R
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Sr1 O1 163.65(5) . 4_556
O2 Sr1 O1W 83.90(6) . .
O1 Sr1 O1W 83.73(6) 4_556 .
O2 Sr1 O5 89.69(5) . .
O1 Sr1 O5 92.36(5) 4_556 .
O1W Sr1 O5 137.96(5) . .
O2 Sr1 O1 75.86(5) . .
O1 Sr1 O1 110.31(3) 4_556 .
O1W Sr1 O1 72.38(5) . .
O5 Sr1 O1 145.46(5) . .
O2 Sr1 O6 127.75(5) . .
O1 Sr1 O6 68.14(5) 4_556 .
O1W Sr1 O6 140.37(6) . .
O5 Sr1 O6 72.87(5) . .
O1 Sr1 O6 91.27(5) . .
O2 Sr1 O4 93.06(5) . .
O1 Sr1 O4 72.45(5) 4_556 .
O1W Sr1 O4 68.57(5) . .
O5 Sr1 O4 70.37(5) . .
O1 Sr1 O4 140.31(5) . .
O6 Sr1 O4 123.77(5) . .
O2 Sr1 O7 80.77(5) . .
O1 Sr1 O7 115.40(5) 4_556 .
O1W Sr1 O7 143.65(5) . .
O5 Sr1 O7 74.86(5) . .
O1 Sr1 O7 71.98(5) . .
O6 Sr1 O7 47.41(5) . .
O4 Sr1 O7 144.71(5) . .
O2 Sr1 C5 104.31(6) . 1_565
O1 Sr1 C5 91.81(6) 4_556 1_565
O1W Sr1 C5 148.10(6) . 1_565
O5 Sr1 C5 73.62(5) . 1_565
O1 Sr1 C5 79.76(5) . 1_565
O6 Sr1 C5 23.87(5) . 1_565
O4 Sr1 C5 139.70(5) . 1_565
O7 Sr1 C5 23.60(5) . 1_565
O2 Sr1 P1 99.84(4) . .
O1 Sr1 P1 87.51(4) 4_556 .
O1W Sr1 P1 76.11(4) . .
O5 Sr1 P1 145.73(4) . .
O1 Sr1 P1 24.02(3) . .
O6 Sr1 P1 75.36(4) . .
O4 Sr1 P1 140.74(4) . .
O7 Sr1 P1 74.34(4) . .
C5 Sr1 P1 72.13(4) 1_565 .
O2 Sr1 P1 149.65(4) . 4_556
O1 Sr1 P1 18.19(4) 4_556 4_556
O1W Sr1 P1 86.34(5) . 4_556
O5 Sr1 P1 78.60(4) . 4_556
O1 Sr1 P1 127.86(3) . 4_556
O6 Sr1 P1 75.56(4) . 4_556
O4 Sr1 P1 56.67(4) . 4_556
O7 Sr1 P1 121.77(4) . 4_556
C5 Sr1 P1 99.11(5) 1_565 4_556
P1 Sr1 P1 105.584(15) . 4_556
O2 Sr1 Sr1 46.30(4) . 4_456
O1 Sr1 Sr1 139.07(4) 4_556 4_456
O1W Sr1 Sr1 75.71(4) . 4_456
O5 Sr1 Sr1 126.35(4) . 4_456
O1 Sr1 Sr1 29.64(3) . 4_456
O6 Sr1 Sr1 107.54(4) . 4_456
O4 Sr1 Sr1 128.43(3) . 4_456
O7 Sr1 Sr1 69.85(4) . 4_456
C5 Sr1 Sr1 87.78(5) 1_565 4_456
P1 Sr1 Sr1 53.550(11) . 4_456
P1 Sr1 Sr1 154.962(12) 4_556 4_456
O2 P1 O1 116.92(10) 4_556 .
O2 P1 O3 109.07(9) 4_556 .
O1 P1 O3 110.73(8) . .
O2 P1 C1 111.23(10) 4_556 .
O1 P1 C1 107.69(10) . .
O3 P1 C1 99.86(9) . .
O2 P1 Sr1 73.08(7) 4_556 .
O1 P1 Sr1 45.76(6) . .
O3 P1 Sr1 116.71(6) . .
C1 P1 Sr1 139.94(7) . .
O2 P1 Sr1 148.70(7) 4_556 4_456
O1 P1 Sr1 32.58(6) . 4_456
O3 P1 Sr1 94.53(6) . 4_456
C1 P1 Sr1 83.53(8) . 4_456
Sr1 P1 Sr1 78.109(12) . 4_456
P1 O1 Sr1 129.23(9) . 4_456
P1 O1 Sr1 110.22(8) . .
Sr1 O1 Sr1 120.05(6) 4_456 .
P1 O2 Sr1 174.58(10) 4_456 .
P1 O3 H3C 109.5 . .
C4 O4 Sr1 139.60(14) 2_655 .
C4 O5 Sr1 159.15(15) 4_556 .
C5 O6 Sr1 98.71(14) 1_565 .
C5 O7 Sr1 88.57(13) 1_565 .
C3 N1 C2 113.10(18) . .
C3 N1 C1 111.62(17) . .
C2 N1 C1 107.25(16) . .
C3 N1 H1A 108.4 . .
C2 N1 H1A 108.2 . .
C1 N1 H1A 108.1 . .
N1 C1 P1 117.81(14) . .
N1 C1 H1B 107.9 . .
P1 C1 H1B 107.9 . .
N1 C1 H1C 107.9 . .
P1 C1 H1C 107.9 . .
H1B C1 H1C 107.2 . .
N1 C2 C4 110.61(18) . .
N1 C2 H2A 109.5 . .
C4 C2 H2A 109.5 . .
N1 C2 H2B 109.5 . .
C4 C2 H2B 109.5 . .
H2A C2 H2B 108.1 . .
N1 C3 C5 113.97(18) . .
N1 C3 H3A 108.8 . .
C5 C3 H3A 108.8 . .
N1 C3 H3B 108.8 . .
C5 C3 H3B 108.8 . .
H3A C3 H3B 107.7 . .
O5 C4 O4 127.2(2) 4_456 2_654
O5 C4 C2 118.30(19) 4_456 .
O4 C4 C2 114.5(2) 2_654 .
O7 C5 O6 125.0(2) 1_545 1_545
O7 C5 C3 120.5(2) 1_545 .
O6 C5 C3 114.5(2) 1_545 .
O7 C5 Sr1 67.83(12) 1_545 1_545
O6 C5 Sr1 57.42(11) 1_545 1_545
C3 C5 Sr1 170.01(16) . 1_545
Sr1 O1W H1WB 109.4 . .
Sr1 O1W H1WA 109.4 . .
H1WB O1W H1WA 109.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 O2 2.4468(15) .
Sr1 O1 2.5808(15) 4_556
Sr1 O1W 2.6017(16) .
Sr1 O5 2.6156(17) .
Sr1 O1 2.6326(16) .
Sr1 O6 2.6412(16) .
Sr1 O4 2.8067(16) .
Sr1 O7 2.8702(17) .
Sr1 C5 3.098(2) 1_565
Sr1 P1 3.4482(6) .
Sr1 P1 3.7124(6) 4_556
Sr1 Sr1 4.5163(3) 4_456
P1 O2 1.4861(15) 4_556
P1 O1 1.4959(16) .
P1 O3 1.5726(16) .
P1 C1 1.815(2) .
P1 Sr1 3.7124(6) 4_456
O1 Sr1 2.5808(15) 4_456
O2 P1 1.4861(15) 4_456
O3 H3C 0.8200 .
O4 C4 1.256(2) 2_655
O5 C4 1.242(3) 4_556
O6 C5 1.268(3) 1_565
O7 C5 1.241(3) 1_565
N1 C3 1.497(3) .
N1 C2 1.502(3) .
N1 C1 1.507(3) .
N1 H1A 0.9000 .
C1 H1B 0.9700 .
C1 H1C 0.9700 .
C2 C4 1.531(3) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C5 1.518(3) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 O5 1.242(3) 4_456
C4 O4 1.256(2) 2_654
C5 O7 1.241(3) 1_545
C5 O6 1.268(3) 1_545
C5 Sr1 3.098(2) 1_545
O1W H1WB 0.8501 .
O1W H1WA 0.8500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3C O4 0.82 1.77 2.564(2) 163.7 4_456
N1 H1A O6 0.90 2.24 3.136(2) 173.2 4_456
O1W H1WB O7 0.85 2.16 2.973(3) 160.2 4_556
O1W H1WA O6 0.85 1.96 2.797(3) 167.9 4_456
