#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:27:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180430 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/99/7209993.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_7209993
loop_
_publ_author_name
'Chen, Wu-lin'
'Chen, Wen-Xian'
'Zhuang, Gui-lin'
'Zheng, Jun'
'Tan, Li'
'Zhong, Xing'
'Wang, Jian-guo'
_publ_section_title
;
 The effect of earth metal ion on the property of peptide-based
 metal--organic frameworks
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              5545
_journal_paper_doi               10.1039/c3ce40587g
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C8 H14 N2 O9 Sr'
_chemical_formula_weight         369.83
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 104.072(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.6213(16)
_cell_length_b                   6.9431(5)
_cell_length_c                   8.0865(4)
_cell_measurement_reflns_used    2818
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      29.1262
_cell_measurement_theta_min      3.4794
_cell_volume                     1286.43(15)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 1990)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5462
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.88
_exptl_absorpt_coefficient_mu    4.239
_exptl_absorpt_correction_T_max  0.4844
_exptl_absorpt_correction_T_min  0.3628
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0196
_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)+(0.0343P)²+0.0653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0501
_reflns_number_gt                1200
_reflns_number_total             1258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40587g.txt
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1286.43(14)
_cod_original_sg_symbol_H-M      'C2/c '
_cod_database_code               7209993
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Sr1 Sr 1.0000 -0.11982(3) 0.2500 0.01692(10) Uani 1 2 d S
O2 O 0.90034(7) 0.11711(19) 0.18874(18) 0.0324(3) Uani 1 1 d .
O10 O 0.95857(5) 0.16294(19) 0.01514(17) 0.0232(3) Uani 1 1 d .
O2W O 0.91782(8) -0.2664(3) 0.0122(2) 0.0416(4) Uani 1 1 d .
H2WA H 0.9105(14) -0.219(5) -0.091(5) 0.076(10) Uiso 1 1 d .
H2WB H 0.8898(13) -0.315(5) 0.015(4) 0.049(8) Uiso 1 1 d .
O1 O 0.81395(7) 0.5712(2) 0.0358(2) 0.0450(4) Uani 1 1 d .
O1W O 1.0000 -0.4943(3) 0.2500 0.0698(10) Uani 1 2 d S
H1WA H 1.0092(15) -0.567(5) 0.336(4) 0.072(10) Uiso 1 1 d .
N1 N 0.80384(6) 0.2590(2) -0.04488(19) 0.0236(3) Uani 1 1 d .
C4 C 0.78635(8) 0.4197(3) 0.0170(2) 0.0257(4) Uani 1 1 d .
C2 C 0.86018(7) 0.2511(3) -0.0890(2) 0.0246(4) Uani 1 1 d .
H2A H 0.8705 0.3800 -0.1176 0.029 Uiso 1 1 calc R
H2B H 0.8563 0.1717 -0.1899 0.029 Uiso 1 1 calc R
C1 C 0.90954(7) 0.1719(2) 0.0512(2) 0.0182(4) Uani 1 1 d .
C3 C 0.77136(9) 0.0793(3) -0.0643(3) 0.0348(5) Uani 1 1 d .
H3A H 0.7959 -0.0178 0.0044 0.042 Uiso 1 1 calc R
H3B H 0.7646 0.0392 -0.1823 0.042 Uiso 1 1 calc 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'
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
O10 Sr1 O10 166.68(6) 5_755 6_556
O10 Sr1 O2W 72.81(5) 5_755 .
O10 Sr1 O2W 101.79(5) 6_556 .
O10 Sr1 O2W 101.79(5) 5_755 2_755
O10 Sr1 O2W 72.81(5) 6_556 2_755
O2W Sr1 O2W 133.64(8) . 2_755
O10 Sr1 O1W 83.34(3) 5_755 .
O10 Sr1 O1W 83.34(3) 6_556 .
O2W Sr1 O1W 66.82(4) . .
O2W Sr1 O1W 66.82(4) 2_755 .
O10 Sr1 O10 120.99(4) 5_755 2_755
O10 Sr1 O10 69.59(4) 6_556 2_755
O2W Sr1 O10 150.93(5) . 2_755
O2W Sr1 O10 71.92(5) 2_755 2_755
O1W Sr1 O10 135.74(3) . 2_755
O10 Sr1 O10 69.59(4) 5_755 .
O10 Sr1 O10 120.99(4) 6_556 .
O2W Sr1 O10 71.92(5) . .
O2W Sr1 O10 150.93(5) 2_755 .
O1W Sr1 O10 135.74(3) . .
O10 Sr1 O10 88.52(6) 2_755 .
O10 Sr1 O2 75.19(4) 5_755 2_755
O10 Sr1 O2 113.03(4) 6_556 2_755
O2W Sr1 O2 143.64(5) . 2_755
O2W Sr1 O2 69.80(5) 2_755 2_755
O1W Sr1 O2 125.76(3) . 2_755
O10 Sr1 O2 46.94(4) 2_755 2_755
O10 Sr1 O2 81.13(4) . 2_755
O10 Sr1 O2 113.03(4) 5_755 .
O10 Sr1 O2 75.19(4) 6_556 .
O2W Sr1 O2 69.80(5) . .
O2W Sr1 O2 143.64(5) 2_755 .
O1W Sr1 O2 125.75(3) . .
O10 Sr1 O2 81.13(4) 2_755 .
O10 Sr1 O2 46.94(4) . .
O2 Sr1 O2 108.49(6) 2_755 .
O10 Sr1 C1 98.86(4) 5_755 2_755
O10 Sr1 C1 89.87(4) 6_556 2_755
O2W Sr1 C1 160.45(5) . 2_755
O2W Sr1 C1 64.70(5) 2_755 2_755
O1W Sr1 C1 130.86(3) . 2_755
O10 Sr1 C1 24.02(4) 2_755 2_755
O10 Sr1 C1 88.64(4) . 2_755
O2 Sr1 C1 23.68(4) 2_755 2_755
O2 Sr1 C1 98.70(4) . 2_755
O10 Sr1 C1 89.87(4) 5_755 .
O10 Sr1 C1 98.86(4) 6_556 .
O2W Sr1 C1 64.70(5) . .
O2W Sr1 C1 160.45(5) 2_755 .
O1W Sr1 C1 130.86(3) . .
O10 Sr1 C1 88.64(4) 2_755 .
O10 Sr1 C1 24.02(4) . .
O2 Sr1 C1 98.70(4) 2_755 .
O2 Sr1 C1 23.68(4) . .
C1 Sr1 C1 98.27(6) 2_755 .
O10 Sr1 Sr1 153.82(3) 5_755 5_756
O10 Sr1 Sr1 35.99(3) 6_556 5_756
O2W Sr1 Sr1 131.96(4) . 5_756
O2W Sr1 Sr1 68.34(4) 2_755 5_756
O1W Sr1 Sr1 112.367(5) . 5_756
O10 Sr1 Sr1 33.60(3) 2_755 5_756
O10 Sr1 Sr1 106.73(3) . 5_756
O2 Sr1 Sr1 78.63(3) 2_755 5_756
O2 Sr1 Sr1 75.66(3) . 5_756
C1 Sr1 Sr1 54.97(3) 2_755 5_756
C1 Sr1 Sr1 94.36(3) . 5_756
C1 O2 Sr1 90.89(11) . .
C1 O10 Sr1 138.73(12) . 5_755
C1 O10 Sr1 93.90(10) . .
Sr1 O10 Sr1 110.41(4) 5_755 .
C4 N1 C3 123.86(16) . .
C4 N1 C2 120.56(16) . .
C3 N1 C2 115.49(15) . .
O1 C4 N1 124.17(18) . .
O1 C4 C3 116.89(18) . 7_655
N1 C4 C3 118.93(17) . 7_655
N1 C2 C1 114.26(14) . .
O2 C1 O10 124.14(17) . .
O2 C1 C2 120.62(15) . .
O10 C1 C2 115.22(15) . .
O2 C1 Sr1 65.43(10) . .
O10 C1 Sr1 62.08(9) . .
C2 C1 Sr1 158.88(12) . .
N1 C3 C4 117.17(17) . 7_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 O10 2.5816(13) 5_755
Sr1 O10 2.5816(13) 6_556
Sr1 O2W 2.5857(16) .
Sr1 O2W 2.5857(16) 2_755
Sr1 O1W 2.600(2) .
Sr1 O10 2.7413(13) 2_755
Sr1 O10 2.7413(13) .
Sr1 O2 2.8153(14) 2_755
Sr1 O2 2.8153(14) .
Sr1 C1 3.0952(17) 2_755
Sr1 C1 3.0952(17) .
Sr1 Sr1 4.3722(2) 5_756
O2 C1 1.243(2) .
O10 C1 1.263(2) .
O10 Sr1 2.5816(13) 5_755
O1 C4 1.227(2) .
N1 C4 1.330(3) .
N1 C3 1.453(3) .
N1 C2 1.460(2) .
C4 C3 1.503(3) 7_655
C2 C1 1.518(2) .
C3 C4 1.503(3) 7_655
