#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:10:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180469 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/38/7213830.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_7213830
loop_
_publ_author_name
'Chen, Yanmei'
'She, Shixiong'
'Gao, Qian'
'Gao, Dandan'
'Wang, Derong'
'Li, Yahong'
'Liu, Wei'
'Li, Wu'
_publ_section_title
;
 Synthesis, structures and properties of the first series of SrII--MII (M
 = Cu, Co, Ni and Zn) coordination polymers based on
 pyridine-2,5-dicarboxylic acid
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1091
_journal_paper_doi               10.1039/c3ce41975d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C14 H14 N2 Ni O12 Sr, 3(H2 O)'
_chemical_formula_sum            'C14 H20 N2 Ni O15 Sr'
_chemical_formula_weight         602.65
_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                 107.405(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.324(3)
_cell_length_b                   13.794(3)
_cell_length_c                   8.7635(17)
_cell_measurement_reflns_used    3490
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.427
_cell_measurement_theta_min      2.79
_cell_volume                     2113.7(7)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX-II (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω 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  0.0291
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7299
_diffrn_reflns_theta_full        28.49
_diffrn_reflns_theta_max         28.49
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    3.495
_exptl_absorpt_correction_T_max  0.4753
_exptl_absorpt_correction_T_min  0.4203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0601P)²+1.2962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                2321
_reflns_number_total             2665
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41975d.txt
_cod_data_source_block           t
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7213830
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 0.5000 -0.03835(2) 0.2500 0.02208(11) Uani 1 2 d S
Ni1 Ni 0.2500 0.2500 0.0000 0.02372(13) Uani 1 2 d S
O1 O 0.32981(10) 0.14249(14) 0.0693(2) 0.0289(4) Uani 1 1 d .
O2 O 0.36803(12) 0.02455(15) 0.2484(3) 0.0344(5) Uani 1 1 d .
O3 O 0.08503(13) 0.20720(19) 0.5736(3) 0.0443(5) Uani 1 1 d .
O4 O 0.07288(14) 0.32253(18) 0.3961(3) 0.0506(6) Uani 1 1 d .
O5 O 0.46854(11) -0.09877(14) 0.5328(2) 0.0325(4) Uani 1 1 d .
H5B H 0.4232 -0.1169 0.5243 0.049 Uiso 1 1 d R
H5A H 0.4961 -0.1488 0.5361 0.049 Uiso 1 1 d R
O6 O 0.33059(12) 0.35134(16) 0.1274(3) 0.0369(5) Uani 1 1 d .
H6B H 0.3564 0.3354 0.2218 0.055 Uiso 1 1 d R
H6A H 0.3655 0.3609 0.0833 0.055 Uiso 1 1 d R
N1 N 0.22856(12) 0.20621(15) 0.2033(3) 0.0243(4) Uani 1 1 d .
C1 C 0.26589(14) 0.12508(18) 0.2649(3) 0.0227(5) Uani 1 1 d .
C2 C 0.25156(16) 0.0762(2) 0.3897(3) 0.0317(6) Uani 1 1 d .
H2 H 0.2778 0.0195 0.4297 0.038 Uiso 1 1 calc R
C3 C 0.19678(17) 0.1135(2) 0.4547(4) 0.0322(6) Uani 1 1 d .
H3 H 0.1854 0.0813 0.5380 0.039 Uiso 1 1 calc R
C4 C 0.15940(15) 0.19884(19) 0.3945(3) 0.0251(5) Uani 1 1 d .
C5 C 0.17722(16) 0.24293(18) 0.2680(3) 0.0256(5) Uani 1 1 d .
H5 H 0.1524 0.3003 0.2265 0.031 Uiso 1 1 calc R
C6 C 0.32661(14) 0.09358(18) 0.1903(3) 0.0240(5) Uani 1 1 d .
C7 C 0.10108(16) 0.2459(2) 0.4599(3) 0.0294(6) Uani 1 1 d .
O7 O 0.0479(2) 0.1047(3) 0.9855(5) 0.1025(15) Uani 1 1 d .
H7A H 0.0061 0.1359 0.9654 0.154 Uiso 1 1 d R
H7B H 0.0627 0.0930 1.0853 0.154 Uiso 1 1 d R
O8 O 0.0000 -0.0308(4) 0.7500 0.1002(19) Uani 1 2 d S
H8 H 0.0263 0.0116 0.8178 0.150 Uiso 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'
Ni Ni 0.3393 1.1124 '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
O4 Sr1 O4 77.82(14) 4_545 3_545
O4 Sr1 O2 129.00(7) 4_545 2_655
O4 Sr1 O2 84.10(8) 3_545 2_655
O4 Sr1 O2 84.10(8) 4_545 .
O4 Sr1 O2 129.00(7) 3_545 .
O2 Sr1 O2 140.46(10) 2_655 .
O4 Sr1 O5 154.88(7) 4_545 5_656
O4 Sr1 O5 102.54(8) 3_545 5_656
O2 Sr1 O5 75.51(6) 2_655 5_656
O2 Sr1 O5 76.25(7) . 5_656
O4 Sr1 O5 102.54(8) 4_545 6
O4 Sr1 O5 154.88(7) 3_545 6
O2 Sr1 O5 76.25(7) 2_655 6
O2 Sr1 O5 75.51(6) . 6
O5 Sr1 O5 87.67(9) 5_656 6
O4 Sr1 O5 62.43(7) 4_545 2_655
O4 Sr1 O5 90.28(7) 3_545 2_655
O2 Sr1 O5 70.50(6) 2_655 2_655
O2 Sr1 O5 122.20(6) . 2_655
O5 Sr1 O5 142.10(6) 5_656 2_655
O5 Sr1 O5 68.61(7) 6 2_655
O4 Sr1 O5 90.28(7) 4_545 .
O4 Sr1 O5 62.43(7) 3_545 .
O2 Sr1 O5 122.20(6) 2_655 .
O2 Sr1 O5 70.50(6) . .
O5 Sr1 O5 68.61(7) 5_656 .
O5 Sr1 O5 142.10(6) 6 .
O5 Sr1 O5 145.78(8) 2_655 .
N1 Ni1 N1 180.00(11) . 7
N1 Ni1 O1 80.33(8) . .
N1 Ni1 O1 99.67(8) 7 .
N1 Ni1 O1 99.67(8) . 7
N1 Ni1 O1 80.33(8) 7 7
O1 Ni1 O1 180.00(8) . 7
N1 Ni1 O6 88.77(9) . 7
N1 Ni1 O6 91.23(9) 7 7
O1 Ni1 O6 90.11(8) . 7
O1 Ni1 O6 89.89(8) 7 7
N1 Ni1 O6 91.23(9) . .
N1 Ni1 O6 88.77(9) 7 .
O1 Ni1 O6 89.89(8) . .
O1 Ni1 O6 90.11(8) 7 .
O6 Ni1 O6 180.00(9) 7 .
C6 O1 Ni1 115.17(15) . .
C6 O2 Sr1 136.77(17) . .
C7 O4 Sr1 171.8(2) . 3_455
Sr1 O5 Sr1 111.39(7) 5_656 .
Sr1 O5 H5B 105.9 5_656 .
Sr1 O5 H5B 117.3 . .
Sr1 O5 H5A 124.2 5_656 .
Sr1 O5 H5A 89.7 . .
H5B O5 H5A 108.6 . .
Ni1 O6 H6B 116.3 . .
Ni1 O6 H6A 111.5 . .
H6B O6 H6A 102.0 . .
C5 N1 C1 119.1(2) . .
C5 N1 Ni1 127.31(17) . .
C1 N1 Ni1 113.16(16) . .
N1 C1 C2 122.3(2) . .
N1 C1 C6 114.8(2) . .
C2 C1 C6 122.9(2) . .
C1 C2 C3 118.4(2) . .
C1 C2 H2 120.8 . .
C3 C2 H2 120.8 . .
C4 C3 C2 119.6(2) . .
C4 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
C3 C4 C5 118.0(2) . .
C3 C4 C7 123.3(2) . .
C5 C4 C7 118.7(2) . .
N1 C5 C4 122.5(2) . .
N1 C5 H5 118.7 . .
C4 C5 H5 118.7 . .
O2 C6 O1 125.4(2) . .
O2 C6 C1 119.1(2) . .
O1 C6 C1 115.5(2) . .
O4 C7 O3 124.4(3) . .
O4 C7 C4 116.5(2) . .
O3 C7 C4 119.1(2) . .
H7A O7 H7B 107.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 O4 2.466(2) 4_545
Sr1 O4 2.466(2) 3_545
Sr1 O2 2.5652(19) 2_655
Sr1 O2 2.5652(19) .
Sr1 O5 2.622(2) 5_656
Sr1 O5 2.622(2) 6
Sr1 O5 2.833(2) 2_655
Sr1 O5 2.833(2) .
Ni1 N1 2.028(2) .
Ni1 N1 2.028(2) 7
Ni1 O1 2.0434(18) .
Ni1 O1 2.0434(18) 7
Ni1 O6 2.096(2) 7
Ni1 O6 2.096(2) .
O1 C6 1.272(3) .
O2 C6 1.229(3) .
O3 C7 1.240(3) .
O4 C7 1.234(3) .
O4 Sr1 2.466(2) 3_455
O5 Sr1 2.622(2) 5_656
O5 H5B 0.8500 .
O5 H5A 0.8503 .
O6 H6B 0.8500 .
O6 H6A 0.8499 .
N1 C5 1.335(3) .
N1 C1 1.338(3) .
C1 C2 1.376(4) .
C1 C6 1.513(3) .
C2 C3 1.393(4) .
C2 H2 0.9300 .
C3 C4 1.385(4) .
C3 H3 0.9300 .
C4 C5 1.387(3) .
C4 C7 1.503(3) .
C5 H5 0.9300 .
O7 H7A 0.8501 .
O7 H7B 0.8500 .
O8 H8 0.8696 .
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
O5 H5B O1 0.85 1.90 2.723(3) 162.6 6_556
O5 H5A O4 0.85 2.16 2.764(3) 127.6 3_545
O5 H5A O3 0.85 2.53 3.375(3) 174.4 3_545
O6 H6B O3 0.85 1.89 2.736(3) 176.6 7_556
O6 H6A O7 0.85 1.92 2.761(4) 170.4 7_556
O7 H7A O3 0.85 1.88 2.728(4) 178.3 2_556
O7 H7B O8 0.85 2.27 2.898(4) 131.3 5_557
O8 H8 O7 0.87 1.90 2.727(6) 158.0 .
C2 H2 O1 0.93 2.59 3.504(3) 168.4 6_556
C5 H5 O4 0.93 2.39 2.721(3) 100.6 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 Ni1 O1 C6 5.80(19) . .
N1 Ni1 O1 C6 -174.20(19) 7 .
O1 Ni1 O1 C6 105(100) 7 .
O6 Ni1 O1 C6 -82.93(19) 7 .
O6 Ni1 O1 C6 97.07(19) . .
O4 Sr1 O2 C6 -115.3(3) 4_545 .
O4 Sr1 O2 C6 175.6(3) 3_545 .
O2 Sr1 O2 C6 35.0(3) 2_655 .
O5 Sr1 O2 C6 80.4(3) 5_656 .
O5 Sr1 O2 C6 -10.7(3) 6 .
O5 Sr1 O2 C6 -63.3(3) 2_655 .
O5 Sr1 O2 C6 152.3(3) . .
Sr1 Sr1 O2 C6 117.4(3) 5_656 .
Sr1 Sr1 O2 C6 -36.2(3) 5_655 .
O4 Sr1 O5 Sr1 -166.04(9) 4_545 5_656
O4 Sr1 O5 Sr1 117.88(11) 3_545 5_656
O2 Sr1 O5 Sr1 55.64(10) 2_655 5_656
O2 Sr1 O5 Sr1 -82.41(8) . 5_656
O5 Sr1 O5 Sr1 0.0 5_656 5_656
O5 Sr1 O5 Sr1 -54.95(17) 6 5_656
O5 Sr1 O5 Sr1 158.61(7) 2_655 5_656
Sr1 Sr1 O5 Sr1 -127.12(17) 5_655 5_656
N1 Ni1 N1 C5 42(100) 7 .
O1 Ni1 N1 C5 178.4(2) . .
O1 Ni1 N1 C5 -1.6(2) 7 .
O6 Ni1 N1 C5 -91.3(2) 7 .
O6 Ni1 N1 C5 88.7(2) . .
N1 Ni1 N1 C1 -145(100) 7 .
O1 Ni1 N1 C1 -9.13(18) . .
O1 Ni1 N1 C1 170.87(18) 7 .
O6 Ni1 N1 C1 81.19(19) 7 .
O6 Ni1 N1 C1 -98.81(19) . .
C5 N1 C1 C2 2.1(4) . .
Ni1 N1 C1 C2 -171.1(2) . .
C5 N1 C1 C6 -176.0(2) . .
Ni1 N1 C1 C6 10.9(3) . .
N1 C1 C2 C3 -0.7(4) . .
C6 C1 C2 C3 177.2(3) . .
C1 C2 C3 C4 -1.0(5) . .
C2 C3 C4 C5 1.4(4) . .
C2 C3 C4 C7 -178.3(3) . .
C1 N1 C5 C4 -1.7(4) . .
Ni1 N1 C5 C4 170.4(2) . .
C3 C4 C5 N1 0.0(4) . .
C7 C4 C5 N1 179.7(3) . .
Sr1 O2 C6 O1 22.4(5) . .
Sr1 O2 C6 C1 -157.84(19) . .
Ni1 O1 C6 O2 178.1(2) . .
Ni1 O1 C6 C1 -1.7(3) . .
N1 C1 C6 O2 173.9(2) . .
C2 C1 C6 O2 -4.1(4) . .
N1 C1 C6 O1 -6.3(3) . .
C2 C1 C6 O1 175.7(3) . .
Sr1 O4 C7 O3 -75.8(15) 3_455 .
Sr1 O4 C7 C4 105.0(14) 3_455 .
C3 C4 C7 O4 179.2(3) . .
C5 C4 C7 O4 -0.5(4) . .
C3 C4 C7 O3 0.0(4) . .
C5 C4 C7 O3 -179.7(3) . .
