#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:00:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179273 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/93/4319387.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_4319387
loop_
_publ_author_name
'Long Pan'
'Thomas Frydel'
'Michelle B. Sander'
'Xiaoying Huang'
'Jing Li'
_publ_contact_author
;
Li, Jing
Department of Chemistry,
Rutgers University,
Camden, NJ 08102, USA
;
_publ_contact_author_email       jingli@crab.rutgers.edu
_publ_contact_author_fax         +1(856)225-6506
_publ_contact_author_phone       +1(856)225-6160
_publ_section_title
;
 The Effect of pH on the Dimensionality of Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1271
_journal_page_last               1283
_journal_paper_doi               10.1021/ic001012o
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         '[Ba(H2pdc)2(H2O)4].2H2O'
_chemical_formula_sum            'C10 H18 Ba N4 O14'
_chemical_formula_weight         555.62
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.56(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.493(4)
_cell_length_b                   6.7080(10)
_cell_length_c                   15.939(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.53
_cell_measurement_theta_min      9.22
_cell_volume                     1825.8(8)
_computing_cell_refinement       CAD4/PC
_computing_data_collection       CAD4/PC
_computing_data_reduction        XCAD4/PC
_computing_molecular_graphics    'SCHAKAL 92'
_computing_publication_material  'WORD7.0 Windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.457
_diffrn_measured_fraction_theta_max 0.457
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω
_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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0965
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            1862
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        +-2.5
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.259
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   'empirical psi scans'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.265
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       0.00230(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.212
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                1485
_reflns_number_total             1790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0010120_6.cif
_cod_data_source_block           Compound(6)tf1-5b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1825.8(6)
_cod_database_code               4319387
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba Ba 0.5000 0.71598(11) 0.7500 0.0219(2) Uani 1 d S . .
O1 O 0.4556(2) 0.7116(10) 0.8909(3) 0.0388(16) Uani 1 d . . .
O2 O 0.3714(3) 0.6890(10) 0.9377(3) 0.0388(16) Uani 1 d . . .
O3 O 0.1128(3) 0.6609(9) 0.4465(3) 0.0369(17) Uani 1 d . . .
O4 O 0.0775(2) 0.7011(10) 0.5561(3) 0.0375(15) Uani 1 d . . .
H1 H 0.0287 0.7434 0.5095 0.045 Uiso 1 d R . .
O5 O 0.4563(3) 0.3618(9) 0.6397(4) 0.0483(17) Uani 1 d . . .
H2 H 0.5027 0.2631 0.7080 0.058 Uiso 1 d R . .
H3 H 0.4407 0.3676 0.5742 0.058 Uiso 1 d R . .
O6 O 0.4119(3) 1.0693(9) 0.7408(4) 0.0466(17) Uani 1 d . . .
H4 H 0.4464 1.0999 0.8102 0.056 Uiso 1 d R . .
H5 H 0.4153 1.2163 0.7188 0.056 Uiso 1 d R . .
O7 O 0.2561(3) 1.0893(9) 0.5619(4) 0.0359(15) Uani 1 d . . .
H6 H 0.2672 1.2167 0.5540 0.043 Uiso 1 d R . .
H7 H 0.2833 1.0894 0.6297 0.043 Uiso 1 d R . .
N1 N 0.3389(3) 0.6160(10) 0.6978(4) 0.0240(15) Uani 1 d . . .
N2 N 0.2678(3) 0.6119(10) 0.6082(4) 0.0245(15) Uani 1 d . . .
H8 H 0.2516 0.4968 0.5423 0.029 Uiso 1 d R . .
C1 C 0.3875(4) 0.6890(13) 0.8744(5) 0.0274(19) Uani 1 d . . .
C2 C 0.3229(4) 0.6658(11) 0.7657(5) 0.0229(18) Uani 1 d . . .
C3 C 0.2426(4) 0.6896(12) 0.7213(5) 0.0233(18) Uani 1 d . . .
H9 H 0.2167 0.7547 0.7487 0.028 Uiso 1 d R . .
C4 C 0.2085(4) 0.6562(12) 0.6206(5) 0.0229(18) Uani 1 d . . .
C5 C 0.1287(4) 0.6724(12) 0.5332(5) 0.0254(19) Uani 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
_geom_angle_publ_flag
O5 Ba O5 63.4(2) . 2_656 ?
O5 Ba O3 137.29(17) . 8_566 ?
O5 Ba O3 76.55(17) 2_656 8_566 ?
O5 Ba O3 76.55(17) . 7_566 ?
O5 Ba O3 137.29(18) 2_656 7_566 ?
O3 Ba O3 145.7(3) 8_566 7_566 ?
O5 Ba O1 110.84(17) . . ?
O5 Ba O1 68.07(18) 2_656 . ?
O3 Ba O1 63.08(13) 8_566 . ?
O3 Ba O1 117.31(13) 7_566 . ?
O5 Ba O1 68.07(18) . 2_656 ?
O5 Ba O1 110.84(17) 2_656 2_656 ?
O3 Ba O1 117.31(13) 8_566 2_656 ?
O3 Ba O1 63.08(13) 7_566 2_656 ?
O1 Ba O1 178.8(3) . 2_656 ?
O5 Ba O6 133.89(15) . 2_656 ?
O5 Ba O6 132.96(16) 2_656 2_656 ?
O3 Ba O6 66.49(16) 8_566 2_656 ?
O3 Ba O6 85.54(16) 7_566 2_656 ?
O1 Ba O6 115.14(17) . 2_656 ?
O1 Ba O6 65.92(17) 2_656 2_656 ?
O5 Ba O6 132.96(16) . . ?
O5 Ba O6 133.89(15) 2_656 . ?
O3 Ba O6 85.54(16) 8_566 . ?
O3 Ba O6 66.49(16) 7_566 . ?
O1 Ba O6 65.92(17) . . ?
O1 Ba O6 115.14(17) 2_656 . ?
O6 Ba O6 72.2(2) 2_656 . ?
O5 Ba N1 73.38(17) . . ?
O5 Ba N1 84.59(17) 2_656 . ?
O3 Ba N1 118.55(15) 8_566 . ?
O3 Ba N1 69.76(15) 7_566 . ?
O1 Ba N1 55.60(14) . . ?
O1 Ba N1 124.07(14) 2_656 . ?
O6 Ba N1 138.32(16) 2_656 . ?
O6 Ba N1 67.31(16) . . ?
O5 Ba N1 84.59(17) . 2_656 ?
O5 Ba N1 73.38(17) 2_656 2_656 ?
O3 Ba N1 69.76(15) 8_566 2_656 ?
O3 Ba N1 118.55(15) 7_566 2_656 ?
O1 Ba N1 124.07(14) . 2_656 ?
O1 Ba N1 55.60(14) 2_656 2_656 ?
O6 Ba N1 67.31(16) 2_656 2_656 ?
O6 Ba N1 138.32(16) . 2_656 ?
N1 Ba N1 154.2(3) . 2_656 ?
C1 O1 Ba 128.8(4) . . ?
C5 O3 Ba 141.1(5) . 7_566 ?
C5 O4 H1 121.0 . . ?
Ba O5 H2 94.8 . . ?
Ba O5 H3 118.3 . . ?
H2 O5 H3 132.6 . . ?
Ba O6 H4 94.3 . . ?
Ba O6 H5 128.0 . . ?
H4 O6 H5 92.4 . . ?
H6 O7 H7 97.4 . . ?
C2 N1 N2 104.7(5) . . ?
C2 N1 Ba 116.4(4) . . ?
N2 N1 Ba 132.1(4) . . ?
N1 N2 C4 111.4(6) . . ?
N1 N2 H8 123.3 . . ?
C4 N2 H8 115.6 . . ?
O2 C1 O1 126.3(6) . . ?
O2 C1 C2 118.9(6) . . ?
O1 C1 C2 114.7(6) . . ?
N1 C2 C3 111.6(6) . . ?
N1 C2 C1 120.4(6) . . ?
C3 C2 C1 128.1(6) . . ?
C4 C3 C2 105.6(6) . . ?
C4 C3 H9 123.9 . . ?
C2 C3 H9 128.0 . . ?
N2 C4 C3 106.8(6) . . ?
N2 C4 C5 119.8(6) . . ?
C3 C4 C5 133.3(6) . . ?
O3 C5 O4 124.6(6) . . ?
O3 C5 C4 122.0(6) . . ?
O4 C5 C4 113.4(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba O5 2.792(6) . ?
Ba O5 2.792(6) 2_656 ?
Ba O3 2.798(5) 8_566 ?
Ba O3 2.798(5) 7_566 ?
Ba O1 2.851(4) . ?
Ba O1 2.851(4) 2_656 ?
Ba O6 2.934(6) 2_656 ?
Ba O6 2.934(6) . ?
Ba N1 3.000(5) . ?
Ba N1 3.000(5) 2_656 ?
O1 C1 1.278(8) . ?
O2 C1 1.224(8) . ?
O3 C5 1.234(8) . ?
O3 Ba 2.798(5) 7_566 ?
O4 C5 1.303(8) . ?
O4 H1 0.9008 . ?
O5 H2 1.1758 . ?
O5 H3 0.9096 . ?
O6 H4 0.9481 . ?
O6 H5 1.0617 . ?
O7 H6 0.9116 . ?
O7 H7 0.9016 . ?
N1 C2 1.337(8) . ?
N1 N2 1.365(7) . ?
N2 C4 1.365(8) . ?
N2 H8 1.1932 . ?
C1 C2 1.498(9) . ?
C2 C3 1.395(8) . ?
C3 C4 1.370(9) . ?
C3 H9 0.9592 . ?
C4 C5 1.452(9) . ?
