#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:00:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179273 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/93/4319386.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_4319386
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         '[Sr(Hpdc)(H2O)]'
_chemical_formula_sum            'C5 H4 N2 O5 Sr'
_chemical_formula_weight         259.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 98.96(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.213(2)
_cell_length_b                   12.088(2)
_cell_length_c                   6.1960(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.87
_cell_measurement_theta_min      7.75
_cell_volume                     681.6(2)
_computing_cell_refinement       CAD4/PC
_computing_data_collection       CAD4/PC
_computing_data_reduction        XCAD4/PC
_computing_molecular_graphics    'Schakal 92'
_computing_publication_material  'Windows Word97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1453
_diffrn_reflns_theta_full        25.92
_diffrn_reflns_theta_max         25.92
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.900
_exptl_absorpt_correction_T_max  0.9952
_exptl_absorpt_correction_T_min  0.6233
_exptl_absorpt_correction_type   'Empirical psi scans'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column-like
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       0.0234(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   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0373
_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)+(0.0400P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                1099
_reflns_number_total             1325
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0010120_5.cif
_cod_data_source_block           Compound(5)tf1-13c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0400P)^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^)+(0.0400P)^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_database_code               4319386
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Sr Sr 0.00938(5) 0.37933(4) 0.23157(8) 0.0128(2) Uani 1 d . . .
O1 O 0.2938(4) 0.4157(3) 0.2650(6) 0.0169(8) Uani 1 d . . .
O2 O 0.1612(4) 0.5559(3) 0.1134(6) 0.0170(8) Uani 1 d . . .
O3 O 0.8858(4) 0.5566(3) 0.3553(6) 0.0171(8) Uani 1 d . . .
O4 O 0.8698(4) 0.7005(3) 0.1249(6) 0.0150(8) Uani 1 d . . .
O5 O -0.1475(4) 0.2078(3) 0.0224(6) 0.0189(9) Uani 1 d . . .
H1 H -0.2343 0.2265 -0.0140 0.023 Uiso 1 d R . .
H2 H -0.1497 0.1520 0.1209 0.023 Uiso 1 d R . .
N1 N 0.4191(4) 0.6840(3) 0.1351(8) 0.0165(10) Uani 1 d . . .
N2 N 0.5629(4) 0.7102(4) 0.1487(8) 0.0173(10) Uani 1 d . . .
H3 H 0.5921 0.7739 0.1133 0.021 Uiso 1 d R . .
C1 C 0.2841(5) 0.5118(4) 0.1932(8) 0.0133(11) Uani 1 d . . .
C2 C 0.4209(5) 0.5776(4) 0.1974(8) 0.0129(11) Uani 1 d . . .
C3 C 0.5635(5) 0.5388(4) 0.2591(9) 0.0153(11) Uani 1 d . . .
H4 H 0.5978 0.4779 0.2977 0.018 Uiso 1 d R . .
C4 C 0.6526(5) 0.6252(4) 0.2230(8) 0.0133(10) Uani 1 d . . .
C5 C 0.8155(5) 0.6290(4) 0.2368(8) 0.0132(10) 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'
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
_geom_angle_publ_flag
O4 Sr O2 137.03(12) 2_645 3_565 ?
O4 Sr O3 142.23(12) 2_645 1_455 ?
O2 Sr O3 75.81(11) 3_565 1_455 ?
O4 Sr O1 74.75(11) 2_645 . ?
O2 Sr O1 119.11(11) 3_565 . ?
O3 Sr O1 108.39(11) 1_455 . ?
O4 Sr O5 71.54(11) 2_645 4_566 ?
O2 Sr O5 110.69(11) 3_565 4_566 ?
O3 Sr O5 79.59(11) 1_455 4_566 ?
O1 Sr O5 130.07(11) . 4_566 ?
O4 Sr O3 80.75(11) 2_645 3_666 ?
O2 Sr O3 141.41(11) 3_565 3_666 ?
O3 Sr O3 65.95(13) 1_455 3_666 ?
O1 Sr O3 70.94(11) . 3_666 ?
O5 Sr O3 68.19(11) 4_566 3_666 ?
O4 Sr O2 123.36(11) 2_645 . ?
O2 Sr O2 79.05(12) 3_565 . ?
O3 Sr O2 72.48(11) 1_455 . ?
O1 Sr O2 48.81(10) . . ?
O5 Sr O2 147.20(11) 4_566 . ?
O3 Sr O2 84.66(11) 3_666 . ?
O4 Sr O5 71.93(11) 2_645 . ?
O2 Sr O5 68.14(11) 3_565 . ?
O3 Sr O5 122.79(11) 1_455 . ?
O1 Sr O5 127.57(11) . . ?
O5 Sr O5 73.84(7) 4_566 . ?
O3 Sr O5 138.57(11) 3_666 . ?
O2 Sr O5 136.45(11) . . ?
O4 Sr O4 77.00(8) 2_645 3_665 ?
O2 Sr O4 73.46(11) 3_565 3_665 ?
O3 Sr O4 139.90(11) 1_455 3_665 ?
O1 Sr O4 66.80(11) . 3_665 ?
O5 Sr O4 135.62(11) 4_566 3_665 ?
O3 Sr O4 136.00(10) 3_666 3_665 ?
O2 Sr O4 76.89(10) . 3_665 ?
O5 Sr O4 67.05(10) . 3_665 ?
O4 Sr C1 98.71(12) 2_645 . ?
O2 Sr C1 100.57(13) 3_565 . ?
O3 Sr C1 89.85(12) 1_455 . ?
O1 Sr C1 23.97(12) . . ?
O5 Sr C1 143.07(13) 4_566 . ?
O3 Sr C1 75.16(12) 3_666 . ?
O2 Sr C1 24.92(11) . . ?
O5 Sr C1 138.43(12) . . ?
O4 Sr C1 71.38(12) 3_665 . ?
O4 Sr Sr 145.83(8) 2_645 3_565 ?
O2 Sr Sr 40.81(8) 3_565 3_565 ?
O3 Sr Sr 69.21(8) 1_455 3_565 ?
O1 Sr Sr 82.44(8) . 3_565 ?
O5 Sr Sr 141.46(8) 4_566 3_565 ?
O3 Sr Sr 115.52(8) 3_666 3_565 ?
O2 Sr Sr 38.24(8) . 3_565 ?
O5 Sr Sr 104.34(8) . 3_565 ?
O4 Sr Sr 70.70(7) 3_665 3_565 ?
C1 Sr Sr 60.79(10) . 3_565 ?
O4 Sr Sr 65.93(8) 2_645 4_565 ?
O2 Sr Sr 72.43(8) 3_565 4_565 ?
O3 Sr Sr 147.33(8) 1_455 4_565 ?
O1 Sr Sr 93.73(8) . 4_565 ?
O5 Sr Sr 104.60(8) 4_566 4_565 ?
O3 Sr Sr 146.15(7) 3_666 4_565 ?
O2 Sr Sr 108.20(8) . 4_565 ?
O5 Sr Sr 35.52(7) . 4_565 ?
O4 Sr Sr 32.32(7) 3_665 4_565 ?
C1 Sr Sr 103.19(9) . 4_565 ?
Sr Sr Sr 91.006(16) 3_565 4_565 ?
C1 O1 Sr 96.5(3) . . ?
C1 O2 Sr 146.9(3) . 3_565 ?
C1 O2 Sr 91.8(3) . . ?
Sr O2 Sr 100.95(12) 3_565 . ?
C5 O3 Sr 127.8(3) . 1_655 ?
C5 O3 Sr 115.4(3) . 3_666 ?
Sr O3 Sr 114.05(13) 1_655 3_666 ?
C5 O4 Sr 125.7(3) . 2_655 ?
C5 O4 Sr 116.0(3) . 3_665 ?
Sr O4 Sr 111.43(12) 2_655 3_665 ?
Sr O5 Sr 108.31(12) 4_565 . ?
Sr O5 H1 121.4 4_565 . ?
Sr O5 H1 109.8 . . ?
Sr O5 H2 103.2 4_565 . ?
Sr O5 H2 108.0 . . ?
H1 O5 H2 105.3 . . ?
C2 N1 N2 103.8(4) . . ?
N1 N2 C4 112.5(4) . . ?
N1 N2 H3 122.6 . . ?
C4 N2 H3 124.9 . . ?
O1 C1 O2 122.5(5) . . ?
O1 C1 C2 118.8(4) . . ?
O2 C1 C2 118.7(4) . . ?
O1 C1 Sr 59.5(3) . . ?
O2 C1 Sr 63.3(3) . . ?
C2 C1 Sr 174.6(3) . . ?
N1 C2 C3 111.8(4) . . ?
N1 C2 C1 122.4(4) . . ?
C3 C2 C1 125.8(4) . . ?
C4 C3 C2 105.2(4) . . ?
C4 C3 H4 121.2 . . ?
C2 C3 H4 133.3 . . ?
N2 C4 C3 106.6(4) . . ?
N2 C4 C5 123.4(4) . . ?
C3 C4 C5 129.7(4) . . ?
O3 C5 O4 126.0(5) . . ?
O3 C5 C4 115.8(4) . . ?
O4 C5 C4 118.2(4) . . ?
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
Sr O4 2.528(3) 2_645 ?
Sr O2 2.570(4) 3_565 ?
Sr O3 2.597(4) 1_455 ?
Sr O1 2.633(3) . ?
Sr O5 2.694(4) 4_566 ?
Sr O3 2.705(4) 3_666 ?
Sr O2 2.714(4) . ?
Sr O5 2.736(4) . ?
Sr O4 2.796(3) 3_665 ?
Sr C1 3.035(5) . ?
Sr Sr 4.0767(10) 3_565 ?
Sr Sr 4.4016(8) 4_565 ?
O1 C1 1.241(6) . ?
O2 C1 1.280(6) . ?
O2 Sr 2.570(4) 3_565 ?
O3 C5 1.257(6) . ?
O3 Sr 2.597(4) 1_655 ?
O3 Sr 2.705(4) 3_666 ?
O4 C5 1.259(6) . ?
O4 Sr 2.528(3) 2_655 ?
O4 Sr 2.796(4) 3_665 ?
O5 Sr 2.694(4) 4_565 ?
O5 H1 0.8276 . ?
O5 H2 0.9113 . ?
N1 C2 1.342(7) . ?
N1 N2 1.353(5) . ?
N2 C4 1.354(6) . ?
N2 H3 0.8552 . ?
C1 C2 1.487(7) . ?
C2 C3 1.391(7) . ?
C3 C4 1.368(7) . ?
C3 H4 0.8216 . ?
C4 C5 1.491(7) . ?
