#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:50:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179939 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/34/7023451.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_7023451
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_formula_moiety         'C5 H10 Mg N O8 P'
_chemical_formula_sum            'C5 H10 Mg N O8 P'
_chemical_formula_weight         267.42
_chemical_name_systematic
;
?
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.608(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.1548(3)
_cell_length_b                   12.4592(8)
_cell_length_c                   14.0203(9)
_cell_measurement_reflns_used    5519
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.322
_cell_measurement_theta_min      2.188
_cell_volume                     899.52(10)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8796
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_T_max  0.9413
_exptl_absorpt_correction_T_min  0.8703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2225
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0328
_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/[σ²(Fo²)+(0.0573P)²+0.4407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0936
_reflns_number_gt                2019
_reflns_number_total             2225
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51375k.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7023451
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
P1 P 0.08694(7) 0.23897(3) 0.31902(3) 0.01239(12) Uani 1 1 d .
Mg1 Mg 0.21348(10) 0.48006(4) 0.22455(4) 0.01294(14) Uani 1 1 d .
O1 O 0.1015(2) 0.32470(8) 0.24534(8) 0.0178(2) Uani 1 1 d .
O2 O -0.2062(2) 0.21438(10) 0.33971(9) 0.0243(3) Uani 1 1 d .
H2C H -0.2270 0.1493 0.3438 0.036 Uiso 1 1 calc R
O3 O 0.2267(2) 0.13657(9) 0.30257(8) 0.0204(3) Uani 1 1 d .
O4 O 0.0119(2) 0.53022(9) 0.34176(8) 0.0194(2) Uani 1 1 d .
O5 O 0.2605(2) 0.62199(12) 0.44767(10) 0.0321(3) Uani 1 1 d .
O6 O -0.1498(2) 0.50302(9) 0.14189(8) 0.0184(2) Uani 1 1 d .
O7 O 0.5177(2) 0.46515(11) 0.32494(9) 0.0269(3) Uani 1 1 d .
H7A H 0.6590 0.4829 0.3003 0.040 Uiso 1 1 d R
H7B H 0.4905 0.5056 0.3723 0.040 Uiso 1 1 d R
O8 O 0.4501(2) 0.43405(9) 0.11254(8) 0.0191(2) Uani 1 1 d .
N1 N -0.1330(3) 0.76348(9) 0.48214(9) 0.0128(3) Uani 1 1 d .
H1A H 0.0333 0.7871 0.4912 0.015 Uiso 1 1 calc R
C1 C 0.0621(3) 0.60879(12) 0.39702(11) 0.0172(3) Uani 1 1 d .
C2 C -0.1471(3) 0.69435(12) 0.39496(11) 0.0178(3) Uani 1 1 d .
H2A H -0.1296 0.7391 0.3390 0.021 Uiso 1 1 calc R
H2B H -0.3161 0.6601 0.3896 0.021 Uiso 1 1 calc R
C3 C -0.3051(3) 0.85907(12) 0.46653(11) 0.0160(3) Uani 1 1 d .
H3A H -0.3284 0.8946 0.5271 0.019 Uiso 1 1 calc R
H3B H -0.4743 0.8357 0.4415 0.019 Uiso 1 1 calc R
C4 C 0.2018(3) 0.29950(11) 0.43097(10) 0.0145(3) Uani 1 1 d .
H4A H 0.3891 0.3068 0.4308 0.017 Uiso 1 1 calc R
H4B H 0.1286 0.3710 0.4352 0.017 Uiso 1 1 calc R
C5 C -0.3095(3) 0.43795(11) 0.10277(10) 0.0143(3) Uani 1 1 d .
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'
Mg Mg 0.0486 0.0363 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 P1 O1 117.85(7) . .
O3 P1 O2 109.61(7) . .
O1 P1 O2 110.15(7) . .
O3 P1 C4 110.42(7) . .
O1 P1 C4 106.07(6) . .
O2 P1 C4 101.45(7) . .
O3 Mg1 O1 172.14(6) 2 .
O3 Mg1 O7 95.60(5) 2 .
O1 Mg1 O7 91.62(5) . .
O3 Mg1 O4 86.82(5) 2 .
O1 Mg1 O4 91.00(5) . .
O7 Mg1 O4 83.09(5) . .
O3 Mg1 O8 91.37(5) 2 .
O1 Mg1 O8 91.46(5) . .
O7 Mg1 O8 92.07(5) . .
O4 Mg1 O8 174.64(5) . .
O3 Mg1 O6 84.70(5) 2 .
O1 Mg1 O6 87.63(5) . .
O7 Mg1 O6 169.19(5) . .
O4 Mg1 O6 86.14(5) . .
O8 Mg1 O6 98.73(5) . .
P1 O1 Mg1 143.21(7) . .
P1 O2 H2C 109.5 . .
P1 O3 Mg1 159.89(8) . 2_545
C1 O4 Mg1 128.28(10) . .
C5 O6 Mg1 132.47(10) . .
Mg1 O7 H7A 109.7 . .
Mg1 O7 H7B 109.4 . .
H7A O7 H7B 109.8 . .
C5 O8 Mg1 132.68(10) 1_655 .
C3 N1 C2 109.45(12) . .
C3 N1 C4 111.95(12) . 3_566
C2 N1 C4 110.92(11) . 3_566
C3 N1 H1A 108.1 . .
C2 N1 H1A 108.1 . .
C4 N1 H1A 108.1 3_566 .
O5 C1 O4 126.70(15) . .
O5 C1 C2 119.30(14) . .
O4 C1 C2 113.97(14) . .
N1 C2 C1 112.44(13) . .
N1 C2 H2A 109.1 . .
C1 C2 H2A 109.1 . .
N1 C2 H2B 109.1 . .
C1 C2 H2B 109.1 . .
H2A C2 H2B 107.8 . .
N1 C3 C5 111.31(12) . 2_455
N1 C3 H3A 109.4 . .
C5 C3 H3A 109.4 2_455 .
N1 C3 H3B 109.4 . .
C5 C3 H3B 109.4 2_455 .
H3A C3 H3B 108.0 . .
N1 C4 P1 113.81(10) 3_566 .
N1 C4 H4A 108.8 3_566 .
P1 C4 H4A 108.8 . .
N1 C4 H4B 108.8 3_566 .
P1 C4 H4B 108.8 . .
H4A C4 H4B 107.7 . .
O8 C5 O6 127.26(14) 1_455 .
O8 C5 C3 117.34(13) 1_455 2_445
O6 C5 C3 115.35(13) . 2_445
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 O3 1.4883(11) .
P1 O1 1.4903(11) .
P1 O2 1.5817(12) .
P1 C4 1.8161(15) .
Mg1 O3 2.0131(12) 2
Mg1 O1 2.0446(11) .
Mg1 O7 2.0672(13) .
Mg1 O4 2.0799(12) .
Mg1 O8 2.1111(12) .
Mg1 O6 2.1757(12) .
O2 H2C 0.8200 .
O3 Mg1 2.0131(12) 2_545
O4 C1 1.2677(19) .
O5 C1 1.229(2) .
O6 C5 1.2628(18) .
O7 H7A 0.8500 .
O7 H7B 0.8500 .
O8 C5 1.2541(18) 1_655
N1 C3 1.4951(18) .
N1 C2 1.4944(18) .
N1 C4 1.5048(18) 3_566
N1 H1A 0.9100 .
C1 C2 1.516(2) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C5 1.520(2) 2_455
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 N1 1.5048(18) 3_566
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 O8 1.2541(18) 1_455
C5 C3 1.520(2) 2_445
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O3 P1 O1 Mg1 -121.11(12) . .
O2 P1 O1 Mg1 112.15(13) . .
C4 P1 O1 Mg1 3.14(15) . .
O3 Mg1 O1 P1 -123.2(4) 2 .
O7 Mg1 O1 P1 33.62(13) . .
O4 Mg1 O1 P1 -49.50(13) . .
O8 Mg1 O1 P1 125.73(13) . .
O6 Mg1 O1 P1 -135.59(13) . .
O1 P1 O3 Mg1 -111.6(2) . 2_545
O2 P1 O3 Mg1 15.4(2) . 2_545
C4 P1 O3 Mg1 126.4(2) . 2_545
O3 Mg1 O4 C1 -36.88(14) 2 .
O1 Mg1 O4 C1 150.67(14) . .
O7 Mg1 O4 C1 59.16(14) . .
O8 Mg1 O4 C1 33.5(6) . .
O6 Mg1 O4 C1 -121.77(14) . .
O3 Mg1 O6 C5 163.62(14) 2 .
O1 Mg1 O6 C5 -18.06(14) . .
O7 Mg1 O6 C5 -104.3(3) . .
O4 Mg1 O6 C5 -109.22(14) . .
O8 Mg1 O6 C5 73.05(14) . .
O3 Mg1 O8 C5 71.35(14) 2 1_655
O1 Mg1 O8 C5 -115.99(14) . 1_655
O7 Mg1 O8 C5 -24.31(14) . 1_655
O4 Mg1 O8 C5 1.2(6) . 1_655
O6 Mg1 O8 C5 156.19(13) . 1_655
Mg1 O4 C1 O5 -60.9(2) . .
Mg1 O4 C1 C2 116.96(13) . .
C3 N1 C2 C1 168.08(12) . .
C4 N1 C2 C1 -67.89(16) 3_566 .
O5 C1 C2 N1 -22.5(2) . .
O4 C1 C2 N1 159.45(13) . .
C2 N1 C3 C5 -72.42(15) . 2_455
C4 N1 C3 C5 164.17(12) 3_566 2_455
O3 P1 C4 N1 -67.44(12) . 3_566
O1 P1 C4 N1 163.81(10) . 3_566
O2 P1 C4 N1 48.71(12) . 3_566
Mg1 O6 C5 O8 127.67(15) . 1_455
Mg1 O6 C5 C3 -54.88(19) . 2_445
