#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/49/7054950.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_7054950
loop_
_publ_author_name
'Luo, Hui'
'Ma, Chao'
'Jiao, Cheng-Qi'
'Sun, Zhen-Gang'
'Sun, Tong'
'Ma, Ming-Xue'
'Zhu, Yan-Yu'
'Li, Wen-Zhu'
'Wang, Mei-Ling'
'Zhang, Xiao-Wen'
_publ_section_title
;
 Synthesis, structures, luminescent and molecular recognition properties
 of three new alkaline earth metal carboxyphosphonates with a 3D
 supramolecular structure
;
_journal_issue                   8
_journal_name_full               'New J. Chem.'
_journal_page_first              6611
_journal_paper_doi               10.1039/C5NJ00656B
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C10 H17 N O10 P2 Sr'
_chemical_formula_weight         460.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc140g4r
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-20 deposited with the CCDC.
2015-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                93.878(2)
_cell_angle_beta                 95.2730(10)
_cell_angle_gamma                102.285(2)
_cell_formula_units_Z            2
_cell_length_a                   6.0359(6)
_cell_length_b                   8.0803(8)
_cell_length_c                   16.5511(15)
_cell_measurement_reflns_used    1597
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.59
_cell_volume                     782.25(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_method       'omega 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  0.0214
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4472
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.705
_exptl_absorpt_correction_T_max  0.9296
_exptl_absorpt_correction_T_min  0.8364
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0379
_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)+(0.0503P)²+0.2510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                2670
_reflns_number_total             3190
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj00656b2.cif
_cod_data_source_block           szg223
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7054949--7054951.cif.
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7054950
#BEGIN Tags that were not found in dictionaries:
_diffrn_reflns_av_unneti/neti    0.0508
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.20131(6) 0.34703(5) 0.43517(2) 0.01463(12) Uani 1 1 d .
P1 P -0.23817(15) 0.47065(12) 0.33911(5) 0.0133(2) Uani 1 1 d .
P2 P 0.34660(16) 0.96006(13) 0.32961(6) 0.0146(2) Uani 1 1 d .
O1 O -0.0804(4) 0.3581(4) 0.31142(15) 0.0192(6) Uani 1 1 d .
O2 O -0.1354(4) 0.5730(4) 0.41861(15) 0.0229(6) Uani 1 1 d .
O3 O -0.4831(4) 0.3729(3) 0.33913(15) 0.0180(6) Uani 1 1 d .
O4 O 0.3933(5) 1.0812(4) 0.26034(15) 0.0219(6) Uani 1 1 d .
H4A H 0.4856 1.1728 0.2800 0.033 Uiso 1 1 d R
O5 O 0.5559(4) 0.8993(4) 0.35929(15) 0.0200(6) Uani 1 1 d .
H5A H 0.6560 0.9833 0.3827 0.030 Uiso 1 1 d R
O6 O 0.2256(4) 1.0365(4) 0.39331(16) 0.0205(6) Uani 1 1 d .
O7 O -0.2437(6) 0.5371(5) -0.1594(2) 0.0533(10) Uani 1 1 d .
O8 O 0.0880(5) 0.7229(4) -0.15774(17) 0.0349(8) Uani 1 1 d .
H8 H 0.0795 0.6835 -0.2052 0.052 Uiso 1 1 d R
O9 O 0.5679(4) 0.3366(3) 0.53191(15) 0.0189(6) Uani 1 1 d .
H9A H 0.6178 0.2502 0.5166 0.023 Uiso 1 1 d R
H9C H 0.5337 0.3294 0.5804 0.023 Uiso 1 1 d R
O10 O -0.1605(4) 0.1377(4) 0.47019(16) 0.0207(6) Uani 1 1 d .
H10A H -0.1266 0.0437 0.4802 0.025 Uiso 1 1 d R
H10B H -0.2087 0.1798 0.5118 0.031 Uiso 1 1 d R
N1 N -0.0954(5) 0.7862(4) 0.27280(18) 0.0148(6) Uani 1 1 d .
C1 C -0.2608(6) 0.6167(5) 0.2596(2) 0.0160(8) Uani 1 1 d .
H1A H -0.2401 0.5608 0.2080 0.019 Uiso 1 1 d R
H1B H -0.4143 0.6365 0.2550 0.019 Uiso 1 1 d R
C2 C 0.1489(2) 0.76949(18) 0.28125(8) 0.0160(8) Uani 1 1 d .
H2A H 0.1921 0.7438 0.2276 0.019 Uiso 1 1 d R
H2B H 0.1617 0.6747 0.3130 0.019 Uiso 1 1 d R
C3 C -0.1393(2) 0.90388(18) 0.20816(8) 0.0187(8) Uani 1 1 d R
H3A H -0.2908 0.9251 0.2110 0.022 Uiso 1 1 d R
H3B H -0.0308 1.0119 0.2207 0.022 Uiso 1 1 d R
C4 C -0.1220(2) 0.83639(18) 0.12211(8) 0.0186(8) Uani 1 1 d R
C5 C -0.3160(2) 0.74581(18) 0.07384(8) 0.0261(9) Uani 1 1 d R
H5 H -0.4557 0.7254 0.0951 0.031 Uiso 1 1 d R
C6 C -0.3041(2) 0.68552(18) -0.00591(8) 0.0309(10) Uani 1 1 d R
H6 H -0.4345 0.6237 -0.0376 0.037 Uiso 1 1 d R
C7 C -0.0955(2) 0.71769(18) -0.03837(8) 0.0258(9) Uani 1 1 d R
C8 C 0.0955(2) 0.80867(18) 0.00866(8) 0.0268(10) Uani 1 1 d R
H8A H 0.2345 0.8295 -0.0131 0.032 Uiso 1 1 d R
C9 C 0.0853(2) 0.87064(18) 0.08850(8) 0.0251(9) Uani 1 1 d R
H9 H 0.2158 0.9343 0.1194 0.030 Uiso 1 1 d R
C10 C -0.0943(2) 0.64884(18) -0.12452(8) 0.0286(10) Uani 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 123.50(8) 2_566 .
O2 Sr1 O3 141.78(9) 2_566 1_655
O1 Sr1 O3 88.06(8) . 1_655
O2 Sr1 O6 118.97(9) 2_566 1_545
O1 Sr1 O6 93.37(9) . 1_545
O3 Sr1 O6 74.84(8) 1_655 1_545
O2 Sr1 O10 71.60(9) 2_566 .
O1 Sr1 O10 79.20(8) . .
O3 Sr1 O10 141.82(9) 1_655 .
O6 Sr1 O10 70.24(8) 1_545 .
O2 Sr1 O9 71.41(8) 2_566 .
O1 Sr1 O9 164.36(8) . .
O3 Sr1 O9 76.35(8) 1_655 .
O6 Sr1 O9 81.60(8) 1_545 .
O10 Sr1 O9 112.49(8) . .
O2 Sr1 O9 75.25(9) 2_566 2_666
O1 Sr1 O9 104.26(8) . 2_666
O3 Sr1 O9 76.34(8) 1_655 2_666
O6 Sr1 O9 145.48(8) 1_545 2_666
O10 Sr1 O9 141.61(8) . 2_666
O9 Sr1 O9 73.44(9) . 2_666
O2 Sr1 O2 75.57(9) 2_566 .
O1 Sr1 O2 52.34(8) . .
O3 Sr1 O2 118.91(8) 1_655 .
O6 Sr1 O2 139.15(8) 1_545 .
O10 Sr1 O2 80.76(8) . .
O9 Sr1 O2 137.36(8) . .
O9 Sr1 O2 72.64(8) 2_666 .
O2 Sr1 Sr1 69.04(6) 2_566 2_666
O1 Sr1 Sr1 138.95(6) . 2_666
O3 Sr1 Sr1 72.87(6) 1_655 2_666
O6 Sr1 Sr1 115.04(6) 1_545 2_666
O10 Sr1 Sr1 136.69(6) . 2_666
O9 Sr1 Sr1 36.74(6) . 2_666
O9 Sr1 Sr1 36.70(5) 2_666 2_666
O2 Sr1 Sr1 105.81(6) . 2_666
O2 Sr1 Sr1 41.47(6) 2_566 2_566
O1 Sr1 Sr1 84.36(6) . 2_566
O3 Sr1 Sr1 141.75(6) 1_655 2_566
O6 Sr1 Sr1 142.91(6) 1_545 2_566
O10 Sr1 Sr1 72.99(6) . 2_566
O9 Sr1 Sr1 108.57(6) . 2_566
O9 Sr1 Sr1 69.43(6) 2_666 2_566
O2 Sr1 Sr1 34.10(5) . 2_566
Sr1 Sr1 Sr1 88.810(15) 2_666 2_566
O2 P1 O3 114.59(15) . .
O2 P1 O1 110.10(15) . .
O3 P1 O1 112.86(16) . .
O2 P1 C1 109.16(17) . .
O3 P1 C1 103.02(15) . .
O1 P1 C1 106.52(16) . .
O5 P2 O6 116.89(15) . .
O5 P2 O4 111.75(15) . .
O6 P2 O4 110.38(16) . .
O5 P2 C2 104.48(13) . .
O6 P2 C2 106.98(12) . .
O4 P2 C2 105.42(12) . .
P1 O1 Sr1 106.72(13) . .
P1 O2 Sr1 145.40(15) . 2_566
P1 O2 Sr1 88.51(13) . .
Sr1 O2 Sr1 104.43(9) 2_566 .
P1 O3 Sr1 137.72(15) . 1_455
P2 O4 H4A 109.0 . .
P2 O5 H5A 109.1 . .
P2 O6 Sr1 132.62(15) . 1_565
C10 O8 H8 109.5 . .
Sr1 O9 Sr1 106.56(9) . 2_666
Sr1 O9 H9A 109.2 . .
Sr1 O9 H9A 127.8 2_666 .
Sr1 O9 H9C 109.2 . .
Sr1 O9 H9C 92.5 2_666 .
H9A O9 H9C 109.6 . .
Sr1 O10 H10A 109.2 . .
Sr1 O10 H10B 109.3 . .
H10A O10 H10B 109.6 . .
C1 N1 C2 112.5(2) . .
C1 N1 C3 112.3(2) . .
C2 N1 C3 111.7(2) . .
N1 C1 P1 115.9(2) . .
N1 C1 H1A 108.4 . .
P1 C1 H1A 108.3 . .
N1 C1 H1B 108.3 . .
P1 C1 H1B 108.2 . .
H1A C1 H1B 107.4 . .
N1 C2 P2 113.34(15) . .
N1 C2 H2A 108.8 . .
P2 C2 H2A 108.9 . .
N1 C2 H2B 108.9 . .
P2 C2 H2B 109.0 . .
H2A C2 H2B 107.7 . .
C4 C3 N1 114.50(13) . .
C4 C3 H3A 108.7 . .
N1 C3 H3A 108.6 . .
C4 C3 H3B 108.7 . .
N1 C3 H3B 108.6 . .
H3A C3 H3B 107.6 . .
C5 C4 C9 119.0 . .
C5 C4 C3 120.0 . .
C9 C4 C3 121.0 . .
C4 C5 C6 120.8 . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.5 . .
C5 C6 C7 119.7 . .
C5 C6 H6 120.3 . .
C7 C6 H6 120.0 . .
C8 C7 C6 119.6 . .
C8 C7 C10 123.3 . .
C6 C7 C10 117.1 . .
C7 C8 C9 121.1 . .
C7 C8 H8A 119.5 . .
C9 C8 H8A 119.5 . .
C8 C9 C4 119.7 . .
C8 C9 H9 120.2 . .
C4 C9 H9 120.1 . .
O7 C10 O8 123.9(2) . .
O7 C10 C7 123.23(17) . .
O8 C10 C7 112.91(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 O2 2.551(3) 2_566
Sr1 O1 2.558(2) .
Sr1 O3 2.575(2) 1_655
Sr1 O6 2.596(3) 1_545
Sr1 O10 2.600(3) .
Sr1 O9 2.629(3) .
Sr1 O9 2.632(3) 2_666
Sr1 O2 3.014(3) .
Sr1 Sr1 4.2171(7) 2_666
Sr1 Sr1 4.4068(7) 2_566
P1 O2 1.511(3) .
P1 O3 1.521(3) .
P1 O1 1.528(3) .
P1 C1 1.842(4) .
P2 O5 1.504(3) .
P2 O6 1.507(3) .
P2 O4 1.564(3) .
P2 C2 1.8197(17) .
O2 Sr1 2.551(3) 2_566
O3 Sr1 2.575(2) 1_455
O4 H4A 0.8501 .
O5 H5A 0.8500 .
O6 Sr1 2.596(3) 1_565
O7 C10 1.204(4) .
O8 C10 1.322(3) .
O8 H8 0.8200 .
O9 Sr1 2.632(3) 2_666
O9 H9A 0.8499 .
O9 H9C 0.8501 .
O10 H10A 0.8500 .
O10 H10B 0.8501 .
N1 C1 1.502(5) .
N1 C2 1.504(3) .
N1 C3 1.521(3) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2A 0.9701 .
C2 H2B 0.9700 .
C3 C4 1.5111 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.3891 .
C4 C9 1.3971 .
C5 C6 1.3892 .
C5 H5 0.9301 .
C6 C7 1.3948 .
C6 H6 0.9300 .
C7 C8 1.3686 .
C7 C10 1.4963 .
C8 C9 1.3927 .
C8 H8A 0.9300 .
C9 H9 0.9299 .
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
O8 H8 O1 0.82 1.77 2.577(4) 168.4 2_565
