#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:39:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180480 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/49/7214990.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_7214990
loop_
_publ_author_name
'Zhang, Xin'
'Huang, Yuan-Yuan'
'Cheng, Jian-Kai'
'Yao, Yuan-Gen'
'Zhang, Jian'
'Wang, Fei'
_publ_section_title
;
 Alkaline earth metal ion doped Zn(ii)-terephthalates
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              4843
_journal_paper_doi               10.1039/c2ce25440a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C24 H26 N2 O10 Sr Zn'
_chemical_formula_sum            'C24 H26 N2 O10 Sr Zn'
_chemical_formula_weight         655.48
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.153(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4064(5)
_cell_length_b                   18.5332(9)
_cell_length_c                   14.4984(8)
_cell_measurement_reflns_used    3349
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1573
_cell_measurement_theta_min      2.4845
_cell_volume                     2752.4(2)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega 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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10340
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.49
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.865
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0424
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1357
_reflns_number_gt                3815
_reflns_number_total             4843
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25440a.txt
_cod_data_source_block           Compound-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7214990
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 1.10654(3) 0.69530(2) 0.31751(3) 0.02743(16) Uani 1 1 d .
Zn1 Zn 1.19417(4) 0.81875(2) 0.55600(3) 0.02167(16) Uani 1 1 d .
C1 C 1.3167(4) 0.9716(2) 0.7708(3) 0.0258(9) Uani 1 1 d .
C2 C 1.3766(5) 0.9729(2) 0.8631(3) 0.0410(12) Uani 1 1 d .
H2A H 1.4161 0.9313 0.8907 0.049 Uiso 1 1 calc R
C3 C 1.3787(4) 1.0353(2) 0.9151(3) 0.0418(12) Uani 1 1 d .
H3A H 1.4154 1.0346 0.9784 0.050 Uiso 1 1 calc R
C4 C 1.3271(4) 1.0984(2) 0.8744(3) 0.0251(9) Uani 1 1 d .
C5 C 1.2668(5) 1.0974(2) 0.7818(3) 0.0399(11) Uani 1 1 d .
H5A H 1.2298 1.1393 0.7534 0.048 Uiso 1 1 calc R
C6 C 1.2613(4) 1.0338(2) 0.7313(3) 0.0368(11) Uani 1 1 d .
H6A H 1.2191 1.0333 0.6692 0.044 Uiso 1 1 calc R
C7 C 1.3126(4) 0.9027(2) 0.7145(3) 0.0280(9) Uani 1 1 d .
C8 C 1.3377(4) 1.1669(2) 0.9313(3) 0.0277(9) Uani 1 1 d .
C9 C 0.7967(4) 0.8105(2) 0.4389(3) 0.0267(10) Uani 1 1 d .
C10 C 0.7222(4) 0.7643(2) 0.3760(3) 0.0338(10) Uani 1 1 d .
H10A H 0.7609 0.7381 0.3335 0.041 Uiso 1 1 calc R
C11 C 0.5892(4) 0.7572(3) 0.3765(3) 0.0379(11) Uani 1 1 d .
H11A H 0.5401 0.7251 0.3353 0.046 Uiso 1 1 calc R
C12 C 0.5293(4) 0.7968(2) 0.4369(3) 0.0316(10) Uani 1 1 d .
C13 C 0.6026(4) 0.8432(3) 0.4983(3) 0.0380(11) Uani 1 1 d .
H13A H 0.5628 0.8706 0.5390 0.046 Uiso 1 1 calc R
C14 C 0.7372(4) 0.8498(3) 0.5000(3) 0.0366(11) Uani 1 1 d .
H14A H 0.7864 0.8808 0.5427 0.044 Uiso 1 1 calc R
C15 C 0.9414(4) 0.8158(2) 0.4409(3) 0.0258(9) Uani 1 1 d .
C16 C 0.3852(4) 0.7877(3) 0.4373(3) 0.0384(11) Uani 1 1 d .
C17 C 1.2384(11) 0.5348(5) 0.2179(6) 0.130(4) Uani 1 1 d D
C18 C 1.1246(6) 0.4795(4) 0.1641(6) 0.099(3) Uani 1 1 d D
H18A H 1.1636 0.4449 0.1281 0.149 Uiso 1 1 calc R
H18B H 1.0596 0.5067 0.1232 0.149 Uiso 1 1 calc R
H18C H 1.0844 0.4547 0.2098 0.149 Uiso 1 1 calc R
C19 C 1.4440(6) 0.5765(4) 0.2517(6) 0.099(3) Uani 1 1 d .
H19A H 1.4048 0.6103 0.2886 0.149 Uiso 1 1 calc R
H19B H 1.4828 0.6021 0.2060 0.149 Uiso 1 1 calc R
H19C H 1.5100 0.5494 0.2918 0.149 Uiso 1 1 calc R
C20 C 1.3794(7) 0.4666(4) 0.1392(6) 0.111(3) Uani 1 1 d .
H20A H 1.3092 0.4362 0.1099 0.167 Uiso 1 1 calc R
H20B H 1.4444 0.4376 0.1775 0.167 Uiso 1 1 calc R
H20C H 1.4176 0.4905 0.0919 0.167 Uiso 1 1 calc R
C21 C 1.2047(9) 0.8147(4) 0.1443(5) 0.082(2) Uani 1 1 d .
C22 C 1.3571(7) 0.8079(4) 0.1481(6) 0.098(3) Uani 1 1 d .
H22A H 1.3857 0.8447 0.1098 0.146 Uiso 1 1 calc R
H22B H 1.3768 0.7613 0.1252 0.146 Uiso 1 1 calc R
H22C H 1.4014 0.8135 0.2116 0.146 Uiso 1 1 calc R
C23 C 1.0053(7) 0.8686(6) 0.0939(7) 0.133(4) Uani 1 1 d .
H23A H 0.9773 0.8309 0.1313 0.200 Uiso 1 1 calc R
H23B H 0.9617 0.8634 0.0301 0.200 Uiso 1 1 calc R
H23C H 0.9842 0.9147 0.1175 0.200 Uiso 1 1 calc R
C24 C 1.2109(11) 0.9166(5) 0.0420(7) 0.155(4) Uani 1 1 d .
H24A H 1.3026 0.9063 0.0500 0.232 Uiso 1 1 calc R
H24B H 1.1985 0.9646 0.0635 0.232 Uiso 1 1 calc R
H24C H 1.1727 0.9126 -0.0231 0.232 Uiso 1 1 calc R
O1 O 1.3924(3) 0.85425(16) 0.7419(2) 0.0389(8) Uani 1 1 d .
O2 O 1.2242(3) 0.89956(16) 0.6434(2) 0.0404(8) Uani 1 1 d .
O3 O 1.2946(3) 1.22341(15) 0.8874(2) 0.0383(8) Uani 1 1 d .
O4 O 1.3902(3) 1.16426(17) 1.0153(2) 0.0438(8) Uani 1 1 d .
O5 O 1.0091(2) 0.84043(17) 0.5156(2) 0.0359(8) Uani 1 1 d .
O6 O 0.9870(3) 0.79585(16) 0.3711(2) 0.0327(7) Uani 1 1 d .
O7 O 0.3353(3) 0.83251(18) 0.4872(2) 0.0437(8) Uani 1 1 d .
O8 O 0.3260(3) 0.7401(2) 0.3899(3) 0.0649(12) Uani 1 1 d .
O9 O 1.2021(4) 0.5829(2) 0.2678(3) 0.0763(13) Uani 1 1 d .
O10 O 1.1489(5) 0.7711(3) 0.1899(3) 0.0834(14) Uani 1 1 d .
N1 N 1.3294(9) 0.5201(4) 0.1973(5) 0.134(4) Uani 1 1 d .
N2 N 1.1465(7) 0.8636(4) 0.0979(5) 0.110(2) Uani 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'
Zn Zn 0.2839 1.4301 '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 O6 88.41(14) . .
O10 Sr1 O9 97.41(16) . .
O6 Sr1 O9 172.00(11) . .
O10 Sr1 O1 98.46(13) . 4_575
O6 Sr1 O1 87.42(10) . 4_575
O9 Sr1 O1 86.31(12) . 4_575
O10 Sr1 O8 81.47(15) . 1_655
O6 Sr1 O8 95.31(11) . 1_655
O9 Sr1 O8 90.99(14) . 1_655
O1 Sr1 O8 177.27(11) 4_575 1_655
O10 Sr1 O4 154.87(14) . 2_746
O6 Sr1 O4 77.66(11) . 2_746
O9 Sr1 O4 98.77(13) . 2_746
O1 Sr1 O4 101.65(10) 4_575 2_746
O8 Sr1 O4 79.15(12) 1_655 2_746
O7 Zn1 O3 110.07(13) 1_655 2_746
O7 Zn1 O2 100.64(14) 1_655 .
O3 Zn1 O2 115.68(13) 2_746 .
O7 Zn1 O5 128.09(14) 1_655 .
O3 Zn1 O5 107.25(13) 2_746 .
O2 Zn1 O5 94.22(12) . .
C6 C1 C2 118.7(4) . .
C6 C1 C7 121.0(4) . .
C2 C1 C7 120.3(4) . .
C1 C2 C3 120.5(4) . .
C1 C2 H2A 119.7 . .
C3 C2 H2A 119.7 . .
C4 C3 C2 120.8(4) . .
C4 C3 H3A 119.6 . .
C2 C3 H3A 119.6 . .
C3 C4 C5 118.8(4) . .
C3 C4 C8 119.8(4) . .
C5 C4 C8 121.4(4) . .
C4 C5 C6 119.8(4) . .
C4 C5 H5A 120.1 . .
C6 C5 H5A 120.1 . .
C1 C6 C5 121.3(4) . .
C1 C6 H6A 119.3 . .
C5 C6 H6A 119.3 . .
O1 C7 O2 125.5(4) . .
O1 C7 C1 119.0(4) . .
O2 C7 C1 115.5(4) . .
O4 C8 O3 125.5(4) . .
O4 C8 C4 118.6(4) . .
O3 C8 C4 115.9(4) . .
C14 C9 C10 119.2(4) . .
C14 C9 C15 121.0(4) . .
C10 C9 C15 119.7(4) . .
C9 C10 C11 119.9(4) . .
C9 C10 H10A 120.1 . .
C11 C10 H10A 120.1 . .
C12 C11 C10 121.0(4) . .
C12 C11 H11A 119.5 . .
C10 C11 H11A 119.5 . .
C13 C12 C11 119.1(4) . .
C13 C12 C16 120.5(4) . .
C11 C12 C16 120.4(4) . .
C12 C13 C14 120.4(4) . .
C12 C13 H13A 119.8 . .
C14 C13 H13A 119.8 . .
C9 C14 C13 120.3(4) . .
C9 C14 H14A 119.9 . .
C13 C14 H14A 119.9 . .
O6 C15 O5 124.5(4) . .
O6 C15 C9 119.2(4) . .
O5 C15 C9 116.3(4) . .
O8 C16 O7 125.3(4) . .
O8 C16 C12 118.8(4) . .
O7 C16 C12 115.8(4) . .
N1 C17 O9 135.5(12) . .
N1 C17 C18 107.6(9) . .
O9 C17 C18 116.9(8) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N1 C19 H19A 109.5 . .
N1 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N1 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N1 C20 H20A 109.5 . .
N1 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
N1 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N2 C21 O10 122.6(9) . .
N2 C21 C22 118.3(8) . .
O10 C21 C22 119.1(7) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N2 C23 H23A 109.5 . .
N2 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
N2 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N2 C24 H24A 109.5 . .
N2 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
N2 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C7 O1 Sr1 155.3(3) . 4_676
C7 O2 Zn1 125.4(3) . .
C8 O3 Zn1 123.4(3) . 2_756
C8 O4 Sr1 150.8(3) . 2_756
C15 O5 Zn1 123.5(3) . .
C15 O6 Sr1 140.6(3) . .
C16 O7 Zn1 129.2(3) . 1_455
C16 O8 Sr1 144.8(3) . 1_455
C17 O9 Sr1 161.8(5) . .
C21 O10 Sr1 160.4(5) . .
C17 N1 C20 139.0(11) . .
C17 N1 C19 107.4(9) . .
C20 N1 C19 113.6(7) . .
C21 N2 C23 117.7(9) . .
C21 N2 C24 123.7(9) . .
C23 N2 C24 118.5(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 O10 2.425(4) .
Sr1 O6 2.442(3) .
Sr1 O9 2.469(4) .
Sr1 O1 2.480(3) 4_575
Sr1 O8 2.482(3) 1_655
Sr1 O4 2.486(3) 2_746
Zn1 O7 1.933(3) 1_655
Zn1 O3 1.943(3) 2_746
Zn1 O2 1.951(3) .
Zn1 O5 1.954(3) .
C1 C6 1.368(6) .
C1 C2 1.373(6) .
C1 C7 1.512(5) .
C2 C3 1.378(6) .
C2 H2A 0.9300 .
C3 C4 1.376(6) .
C3 H3A 0.9300 .
C4 C5 1.379(6) .
C4 C8 1.507(5) .
C5 C6 1.384(6) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 O1 1.240(5) .
C7 O2 1.256(5) .
C8 O4 1.245(5) .
C8 O3 1.265(5) .
C9 C14 1.376(6) .
C9 C10 1.384(6) .
C9 C15 1.505(5) .
C10 C11 1.391(5) .
C10 H10A 0.9300 .
C11 C12 1.374(6) .
C11 H11A 0.9300 .
C12 C13 1.369(6) .
C12 C16 1.510(6) .
C13 C14 1.401(6) .
C13 H13A 0.9300 .
C14 H14A 0.9300 .
C15 O6 1.247(5) .
C15 O5 1.269(5) .
C16 O8 1.218(6) .
C16 O7 1.270(6) .
C17 N1 1.078(9) .
C17 O9 1.248(8) .
C17 C18 1.655(11) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 N1 1.675(11) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 N1 1.456(8) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 N2 1.222(9) .
C21 O10 1.251(8) .
C21 C22 1.582(11) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 N2 1.464(9) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 N2 1.504(9) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
O1 Sr1 2.480(3) 4_676
O3 Zn1 1.943(3) 2_756
O4 Sr1 2.486(3) 2_756
O7 Zn1 1.933(3) 1_455
O8 Sr1 2.482(3) 1_455
