#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:27:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180430 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/99/7209994.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_7209994
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 H10 Ba N2 O7'
_chemical_formula_weight         383.52
_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                 93.474(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.6423(2)
_cell_length_b                   13.5308(6)
_cell_length_c                   17.7254(9)
_cell_measurement_reflns_used    1819
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      29.0382
_cell_measurement_theta_min      3.2173
_cell_volume                     1111.36(9)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_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  0.0137
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2835
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    3.605
_exptl_absorpt_correction_T_max  0.4660
_exptl_absorpt_correction_T_min  0.4110
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.0151
_refine_ls_R_factor_gt           0.0150
_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)+(0.0119P)²+1.9387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0352
_refine_ls_wR_factor_ref         0.0353
_reflns_number_gt                1088
_reflns_number_total             1093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40587g.txt
_cod_data_source_block           compound4
_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_sg_symbol_H-M      'C2/c '
_cod_database_code               7209994
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
Ba1 Ba 0.0000 0.429602(13) 0.2500 0.01673(7) Uani 1 2 d S
C1 C -0.0708(5) 0.06784(17) 0.35609(14) 0.0215(5) Uani 1 1 d .
O1 O 0.0377(4) -0.01147(12) 0.33447(10) 0.0273(4) Uani 1 1 d .
N1 N -0.0598(4) 0.19426(14) 0.45857(11) 0.0212(4) Uani 1 1 d .
O1W O -0.5000 0.2766(2) 0.2500 0.0454(8) Uani 1 2 d S
O2 O -0.3133(4) 0.10048(14) 0.33354(11) 0.0324(4) Uani 1 1 d .
C2 C 0.1111(5) 0.12776(19) 0.41458(15) 0.0262(5) Uani 1 1 d .
H2A H 0.2160 0.0826 0.4487 0.031 Uiso 1 1 calc R
H2B H 0.2516 0.1662 0.3888 0.031 Uiso 1 1 calc R
O3 O 0.0307(4) 0.32597(15) 0.38561(11) 0.0374(5) Uani 1 1 d .
C3 C -0.2028(5) 0.14816(18) 0.52016(14) 0.0233(5) Uani 1 1 d .
H3A H -0.0552 0.1231 0.5562 0.028 Uiso 1 1 calc R
H3B H -0.3107 0.0917 0.4999 0.028 Uiso 1 1 calc R
C4 C -0.0953(5) 0.28840(18) 0.43774(13) 0.0218(5) Uani 1 1 d .
H1WA H -0.420(8) 0.241(3) 0.287(2) 0.067(12) Uiso 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'
Ba Ba -0.3244 2.2819 '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 Ba1 O3 119.39(9) 2 .
O3 Ba1 O1 71.50(5) 2 4
O3 Ba1 O1 127.17(5) . 4
O3 Ba1 O1 127.17(5) 2 3_455
O3 Ba1 O1 71.50(5) . 3_455
O1 Ba1 O1 146.98(7) 4 3_455
O3 Ba1 O2 148.89(6) 2 3
O3 Ba1 O2 87.82(6) . 3
O1 Ba1 O2 80.12(5) 4 3
O1 Ba1 O2 73.19(5) 3_455 3
O3 Ba1 O2 87.82(6) 2 4_455
O3 Ba1 O2 148.89(6) . 4_455
O1 Ba1 O2 73.19(5) 4 4_455
O1 Ba1 O2 80.12(5) 3_455 4_455
O2 Ba1 O2 71.67(8) 3 4_455
O3 Ba1 O1 125.06(5) 2 3
O3 Ba1 O1 72.49(6) . 3
O1 Ba1 O1 62.73(6) 4 3
O1 Ba1 O1 107.71(6) 3_455 3
O2 Ba1 O1 45.11(5) 3 3
O2 Ba1 O1 105.45(5) 4_455 3
O3 Ba1 O1 72.49(6) 2 4_455
O3 Ba1 O1 125.06(5) . 4_455
O1 Ba1 O1 107.71(6) 4 4_455
O1 Ba1 O1 62.73(6) 3_455 4_455
O2 Ba1 O1 105.45(5) 3 4_455
O2 Ba1 O1 45.11(5) 4_455 4_455
O1 Ba1 O1 148.55(7) 3 4_455
O3 Ba1 O1W 70.43(4) 2 .
O3 Ba1 O1W 70.33(5) . .
O1 Ba1 O1W 141.64(4) 4 .
O1 Ba1 O1W 66.06(5) 3_455 .
O2 Ba1 O1W 137.98(5) 3 .
O2 Ba1 O1W 109.65(5) 4_455 .
O1 Ba1 O1W 142.24(4) 3 .
O1 Ba1 O1W 64.55(5) 4_455 .
O3 Ba1 O1W 70.33(5) 2 1_655
O3 Ba1 O1W 70.43(4) . 1_655
O1 Ba1 O1W 66.06(5) 4 1_655
O1 Ba1 O1W 141.64(4) 3_455 1_655
O2 Ba1 O1W 109.65(5) 3 1_655
O2 Ba1 O1W 137.98(5) 4_455 1_655
O1 Ba1 O1W 64.55(5) 3 1_655
O1 Ba1 O1W 142.24(4) 4_455 1_655
O1W Ba1 O1W 96.54(8) . 1_655
O3 Ba1 C1 142.08(6) 2 3
O3 Ba1 C1 78.01(6) . 3
O1 Ba1 C1 71.53(6) 4 3
O1 Ba1 C1 89.40(6) 3_455 3
O2 Ba1 C1 22.50(5) 3 3
O2 Ba1 C1 89.44(6) 4_455 3
O1 Ba1 C1 22.71(5) 3 3
O1 Ba1 C1 127.61(5) 4_455 3
O1W Ba1 C1 144.58(4) . 3
O1W Ba1 C1 87.23(5) 1_655 3
O3 Ba1 C1 78.01(6) 2 4_455
O3 Ba1 C1 142.08(6) . 4_455
O1 Ba1 C1 89.40(6) 4 4_455
O1 Ba1 C1 71.53(6) 3_455 4_455
O2 Ba1 C1 89.44(6) 3 4_455
O2 Ba1 C1 22.50(5) 4_455 4_455
O1 Ba1 C1 127.61(5) 3 4_455
O1 Ba1 C1 22.71(5) 4_455 4_455
O1W Ba1 C1 87.23(5) . 4_455
O1W Ba1 C1 144.58(4) 1_655 4_455
C1 Ba1 C1 109.68(8) 3 4_455
O2 C1 O1 125.0(2) . .
O2 C1 C2 118.6(2) . .
O1 C1 C2 116.4(2) . .
O2 C1 Ba1 60.68(13) . 3_445
O1 C1 Ba1 64.81(13) . 3_445
C2 C1 Ba1 172.66(17) . 3_445
C1 O1 Ba1 137.72(16) . 3_545
C1 O1 Ba1 92.48(15) . 3_445
Ba1 O1 Ba1 107.71(6) 3_545 3_445
C4 N1 C3 124.3(2) . .
C4 N1 C2 120.3(2) . .
C3 N1 C2 115.2(2) . .
Ba1 O1W Ba1 96.54(8) . 1_455
C1 O2 Ba1 96.83(14) . 3_445
N1 C2 C1 113.2(2) . .
C4 O3 Ba1 148.71(17) . .
N1 C3 C4 117.1(2) . 7_456
O3 C4 N1 123.0(2) . .
O3 C4 C3 118.4(2) . 7_456
N1 C4 C3 118.6(2) . 7_456
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O3 2.7790(18) 2
Ba1 O3 2.7790(18) .
Ba1 O1 2.8060(17) 4
Ba1 O1 2.8060(17) 3_455
Ba1 O2 2.8521(18) 3
Ba1 O2 2.8520(18) 4_455
Ba1 O1 2.9419(18) 3
Ba1 O1 2.9419(18) 4_455
Ba1 O1W 3.110(2) .
Ba1 O1W 3.110(2) 1_655
Ba1 C1 3.248(2) 3
Ba1 C1 3.248(2) 4_455
C1 O2 1.252(3) .
C1 O1 1.255(3) .
C1 C2 1.530(3) .
C1 Ba1 3.248(2) 3_445
O1 Ba1 2.8060(17) 3_545
O1 Ba1 2.9419(18) 3_445
N1 C4 1.334(3) .
N1 C3 1.452(3) .
N1 C2 1.457(3) .
O1W Ba1 3.110(2) 1_455
O2 Ba1 2.8520(18) 3_445
O3 C4 1.233(3) .
C3 C4 1.502(3) 7_456
C4 C3 1.502(3) 7_456
