#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:56:07 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230317 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/69/7056973.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_7056973
loop_
_publ_author_name
'Xu, Xiuling'
'Hu, Fan'
'Ma, Yuwei'
'Gao, Jinming'
'Shuai, Qi'
_publ_section_title
;
 Facile microwave synthesis, structural diversity and herbicidal activity
 of six novel alkaline-earth metal complexes (AECs) based on skeletal
 isomerization chlorophenoxyacetic acids
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4155
_journal_paper_doi               10.1039/C8NJ00107C
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C16 H14 Cl2 O7 Sr'
_chemical_formula_weight         476.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-29 deposited with the CCDC.
2018-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.8980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4624(6)
_cell_length_b                   7.1964(7)
_cell_length_c                   38.762(4)
_cell_measurement_reflns_used    4746
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      3.02
_cell_volume                     1802.4(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            11931
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.569
_diffrn_reflns_theta_min         1.051
_exptl_absorpt_coefficient_mu    3.324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_description       Block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         0.694
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0896P)²+3.1068P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1553
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3434
_reflns_number_total             4182
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj00107c2.cif
_cod_data_source_block           21
_cod_depositor_comments
'Adding full bibliography for 7056970--7056975.cif.'
_cod_original_cell_volume        1802.5(3)
_cod_database_code               7056973
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.435
_shelx_estimated_absorpt_t_max   0.556
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Sr1 Sr 0.91465(5) 0.25011(5) 0.02467(2) 0.01818(14) Uani 1 1 d . .
Cl1 Cl 0.7094(3) 0.3152(3) 0.22920(4) 0.0631(5) Uani 1 1 d . .
Cl2 Cl 0.2159(3) 0.8660(3) 0.22082(4) 0.0664(5) Uani 1 1 d . .
O1 O 1.2973(5) 0.2235(5) 0.03617(9) 0.0382(9) Uani 1 1 d . .
O2 O 1.5995(4) 0.3246(5) 0.05731(8) 0.0305(7) Uani 1 1 d . .
O3 O 1.1012(4) 0.3196(5) 0.09336(7) 0.0248(6) Uani 1 1 d . .
O4 O 0.9599(5) 0.6025(4) 0.03229(8) 0.0276(7) Uani 1 1 d . .
O5 O 0.9087(5) 0.9054(4) 0.03482(8) 0.0283(7) Uani 1 1 d . .
O6 O 0.6406(5) 0.8392(5) 0.08819(8) 0.0327(7) Uani 1 1 d . .
O1W O 0.6030(6) 0.1970(7) -0.01618(10) 0.0477(10) Uani 1 1 d . .
H1WA H 0.4828 0.1692 -0.0029 0.057 Uiso 1 1 d R U
H1WB H 0.6319 0.0946 -0.0312 0.057 Uiso 1 1 d R U
C1 C 1.4075(6) 0.3040(6) 0.05843(11) 0.0217(8) Uani 1 1 d . .
C2 C 1.3096(6) 0.3836(6) 0.09033(11) 0.0264(9) Uani 1 1 d . .
H2A H 1.3893 0.3464 0.1106 0.032 Uiso 1 1 calc R U
H2B H 1.3108 0.5182 0.0891 0.032 Uiso 1 1 calc R U
C3 C 1.0186(6) 0.3274(6) 0.12609(10) 0.0222(8) Uani 1 1 d . .
C4 C 1.1108(7) 0.4164(7) 0.15405(12) 0.0316(10) Uani 1 1 d . .
H4 H 1.2353 0.4792 0.1514 0.038 Uiso 1 1 calc R U
C5 C 0.8305(7) 0.2388(6) 0.12982(12) 0.0302(10) Uani 1 1 d . .
H5 H 0.7677 0.1820 0.1108 0.036 Uiso 1 1 calc R U
C6 C 1.0175(9) 0.4119(8) 0.18599(13) 0.0404(12) Uani 1 1 d . .
H6 H 1.0795 0.4699 0.2049 0.048 Uiso 1 1 calc R U
C7 C 0.7343(8) 0.2333(7) 0.16148(14) 0.0357(11) Uani 1 1 d . .
H7 H 0.6081 0.1731 0.1640 0.043 Uiso 1 1 calc R U
C8 C 0.8312(8) 0.3202(7) 0.18934(12) 0.0345(10) Uani 1 1 d . .
C9 C 0.8976(7) 0.7461(5) 0.04733(11) 0.0214(8) Uani 1 1 d . .
C10 C 0.8119(7) 0.7194(5) 0.08333(11) 0.0230(9) Uani 1 1 d . .
H10A H 0.7690 0.5913 0.0863 0.028 Uiso 1 1 calc R U
H10B H 0.9188 0.7464 0.1005 0.028 Uiso 1 1 calc R U
C11 C 0.5477(7) 0.8320(6) 0.11963(10) 0.0245(9) Uani 1 1 d . .
C12 C 0.6350(9) 0.7522(7) 0.14912(13) 0.0354(11) Uani 1 1 d . .
H12 H 0.7619 0.6918 0.1480 0.043 Uiso 1 1 calc R U
C13 C 0.3523(7) 0.9137(7) 0.12129(12) 0.0335(10) Uani 1 1 d . .
H13 H 0.2898 0.9618 0.1014 0.040 Uiso 1 1 calc R U
C14 C 0.5312(9) 0.7635(7) 0.18026(13) 0.0392(12) Uani 1 1 d . .
H14 H 0.5897 0.7120 0.2001 0.047 Uiso 1 1 calc R U
C15 C 0.2521(8) 0.9230(7) 0.15232(13) 0.0353(11) Uani 1 1 d . .
H15 H 0.1224 0.9786 0.1535 0.042 Uiso 1 1 calc R U
C16 C 0.3432(8) 0.8502(7) 0.18162(13) 0.0359(11) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O2 Sr1 O5 96.84(11) 1_455 1_545
O2 Sr1 O1 137.88(11) 1_455 .
O5 Sr1 O1 85.09(11) 1_545 .
O2 Sr1 O4 79.66(10) 1_455 .
O5 Sr1 O4 163.49(11) 1_545 .
O1 Sr1 O4 86.85(11) . .
O2 Sr1 O1W 72.77(11) 1_455 .
O5 Sr1 O1W 86.32(13) 1_545 .
O1 Sr1 O1W 148.99(12) . .
O4 Sr1 O1W 107.70(13) . .
O2 Sr1 O4 128.21(11) 1_455 3_765
O5 Sr1 O4 122.90(9) 1_545 3_765
O1 Sr1 O4 82.08(11) . 3_765
O4 Sr1 O4 69.97(11) . 3_765
O1W Sr1 O4 77.79(12) . 3_765
O2 Sr1 O5 148.35(10) 1_455 3_765
O5 Sr1 O5 75.13(10) 1_545 3_765
O1 Sr1 O5 72.84(10) . 3_765
O4 Sr1 O5 116.03(9) . 3_765
O1W Sr1 O5 76.16(11) . 3_765
O4 Sr1 O5 47.90(9) 3_765 3_765
O2 Sr1 O3 80.19(9) 1_455 .
O5 Sr1 O3 91.91(10) 1_545 .
O1 Sr1 O3 57.69(10) . .
O4 Sr1 O3 71.61(10) . .
O1W Sr1 O3 152.46(10) . .
O4 Sr1 O3 124.83(9) 3_765 .
O5 Sr1 O3 129.84(9) 3_765 .
O2 Sr1 C9 143.70(11) 1_455 3_765
O5 Sr1 C9 99.13(10) 1_545 3_765
O1 Sr1 C9 76.08(12) . 3_765
O4 Sr1 C9 92.87(9) . 3_765
O1W Sr1 C9 75.97(12) . 3_765
O4 Sr1 C9 23.86(10) 3_765 3_765
O5 Sr1 C9 24.05(9) 3_765 3_765
O3 Sr1 C9 131.28(9) . 3_765
O2 Sr1 Sr1 105.66(8) 1_455 3_765
O5 Sr1 Sr1 156.28(7) 1_545 3_765
O1 Sr1 Sr1 83.23(9) . 3_765
O4 Sr1 Sr1 35.15(6) . 3_765
O1W Sr1 Sr1 93.16(11) . 3_765
O4 Sr1 Sr1 34.82(7) 3_765 3_765
O5 Sr1 Sr1 81.71(6) 3_765 3_765
O3 Sr1 Sr1 99.11(6) . 3_765
C9 Sr1 Sr1 57.99(7) 3_765 3_765
O2 Sr1 Sr1 129.66(8) 1_455 3_755
O5 Sr1 Sr1 40.11(7) 1_545 3_755
O1 Sr1 Sr1 75.67(8) . 3_755
O4 Sr1 Sr1 149.52(6) . 3_755
O1W Sr1 Sr1 78.61(10) . 3_755
O4 Sr1 Sr1 82.85(7) 3_765 3_755
O5 Sr1 Sr1 35.02(6) 3_765 3_755
O3 Sr1 Sr1 116.55(6) . 3_755
C9 Sr1 Sr1 59.03(7) 3_765 3_755
Sr1 Sr1 Sr1 116.583(17) 3_765 3_755
C1 O1 Sr1 129.4(3) . .
C1 O2 Sr1 144.8(3) . 1_655
C3 O3 C2 116.1(3) . .
C3 O3 Sr1 132.5(2) . .
C2 O3 Sr1 110.6(2) . .
C9 O4 Sr1 146.0(3) . .
C9 O4 Sr1 99.5(2) . 3_765
Sr1 O4 Sr1 110.03(11) . 3_765
C9 O5 Sr1 165.8(3) . 1_565
C9 O5 Sr1 88.8(2) . 3_765
Sr1 O5 Sr1 104.86(10) 1_565 3_765
C11 O6 C10 116.7(3) . .
Sr1 O1W H1WA 109.4 . .
Sr1 O1W H1WB 109.3 . .
H1WA O1W H1WB 109.5 . .
O2 C1 O1 125.8(4) . .
O2 C1 C2 114.3(4) . .
O1 C1 C2 119.9(4) . .
O3 C2 C1 110.7(3) . .
O3 C2 H2A 109.5 . .
C1 C2 H2A 109.5 . .
O3 C2 H2B 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 108.1 . .
C5 C3 O3 115.4(4) . .
C5 C3 C4 120.0(4) . .
O3 C3 C4 124.6(4) . .
C3 C4 C6 120.0(4) . .
C3 C4 H4 120.0 . .
C6 C4 H4 120.0 . .
C3 C5 C7 120.9(5) . .
C3 C5 H5 119.6 . .
C7 C5 H5 119.6 . .
C8 C6 C4 119.2(5) . .
C8 C6 H6 120.4 . .
C4 C6 H6 120.4 . .
C5 C7 C8 118.2(5) . .
C5 C7 H7 120.9 . .
C8 C7 H7 120.9 . .
C6 C8 C7 121.7(4) . .
C6 C8 Cl1 119.9(4) . .
C7 C8 Cl1 118.3(4) . .
O5 C9 O4 123.7(4) . .
O5 C9 C10 119.8(3) . .
O4 C9 C10 116.5(3) . .
O5 C9 Sr1 67.1(2) . 3_765
O4 C9 Sr1 56.6(2) . 3_765
C10 C9 Sr1 173.0(3) . 3_765
O6 C10 C9 109.9(3) . .
O6 C10 H10A 109.7 . .
C9 C10 H10A 109.7 . .
O6 C10 H10B 109.7 . .
C9 C10 H10B 109.7 . .
H10A C10 H10B 108.2 . .
O6 C11 C12 124.7(4) . .
O6 C11 C13 115.8(4) . .
C12 C11 C13 119.5(4) . .
C11 C12 C14 119.6(5) . .
C11 C12 H12 120.2 . .
C14 C12 H12 120.2 . .
C15 C13 C11 120.0(4) . .
C15 C13 H13 120.0 . .
C11 C13 H13 120.0 . .
C16 C14 C12 120.0(5) . .
C16 C14 H14 120.0 . .
C12 C14 H14 120.0 . .
C16 C15 C13 120.1(4) . .
C16 C15 H15 119.9 . .
C13 C15 H15 119.9 . .
C14 C16 C15 120.7(4) . .
C14 C16 Cl2 119.7(4) . .
C15 C16 Cl2 119.6(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 O2 2.473(3) 1_455
Sr1 O5 2.512(3) 1_545
Sr1 O1 2.513(3) .
Sr1 O4 2.570(3) .
Sr1 O1W 2.571(4) .
Sr1 O4 2.591(3) 3_765
Sr1 O5 2.820(3) 3_765
Sr1 O3 2.948(3) .
Sr1 C9 3.061(4) 3_765
Sr1 Sr1 4.2281(7) 3_765
Sr1 Sr1 4.2309(7) 3_755
Cl1 C8 1.746(5) .
Cl2 C16 1.743(5) .
O1 C1 1.252(6) .
O2 C1 1.251(5) .
O2 Sr1 2.473(3) 1_655
O3 C3 1.385(5) .
O3 C2 1.430(5) .
O4 C9 1.255(5) .
O4 Sr1 2.591(3) 3_765
O5 C9 1.247(5) .
O5 Sr1 2.512(3) 1_565
O5 Sr1 2.821(3) 3_765
O6 C11 1.368(5) .
O6 C10 1.418(5) .
O1W H1WA 0.9600 .
O1W H1WB 0.9600 .
C1 C2 1.510(6) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C5 1.382(6) .
C3 C4 1.386(6) .
C4 C6 1.386(6) .
C4 H4 0.9300 .
C5 C7 1.385(7) .
C5 H5 0.9300 .
C6 C8 1.380(7) .
C6 H6 0.9300 .
C7 C8 1.389(8) .
C7 H7 0.9300 .
C9 C10 1.522(6) .
C9 Sr1 3.061(4) 3_765
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.391(6) .
C11 C13 1.395(6) .
C12 C14 1.393(7) .
C12 H12 0.9300 .
C13 C15 1.377(6) .
C13 H13 0.9300 .
C14 C16 1.368(8) .
C14 H14 0.9300 .
C15 C16 1.375(7) .
C15 H15 0.9300 .
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
Sr1 O2 C1 O1 -3.9(9) 1_655 .
Sr1 O2 C1 C2 175.0(4) 1_655 .
Sr1 O1 C1 O2 -159.6(4) . .
Sr1 O1 C1 C2 21.6(6) . .
C3 O3 C2 C1 158.6(4) . .
Sr1 O3 C2 C1 -30.1(4) . .
O2 C1 C2 O3 -167.3(4) . .
O1 C1 C2 O3 11.7(6) . .
C2 O3 C3 C5 -170.2(4) . .
Sr1 O3 C3 C5 20.9(6) . .
C2 O3 C3 C4 10.1(6) . .
Sr1 O3 C3 C4 -158.9(3) . .
C5 C3 C4 C6 1.9(7) . .
O3 C3 C4 C6 -178.4(4) . .
O3 C3 C5 C7 178.6(4) . .
C4 C3 C5 C7 -1.7(7) . .
C3 C4 C6 C8 -0.9(8) . .
C3 C5 C7 C8 0.3(7) . .
C4 C6 C8 C7 -0.4(8) . .
C4 C6 C8 Cl1 -179.2(4) . .
C5 C7 C8 C6 0.7(8) . .
C5 C7 C8 Cl1 179.5(4) . .
Sr1 O5 C9 O4 -164.4(9) 1_565 .
Sr1 O5 C9 O4 1.1(4) 3_765 .
Sr1 O5 C9 C10 13.2(15) 1_565 .
Sr1 O5 C9 C10 178.8(4) 3_765 .
Sr1 O5 C9 Sr1 -165.5(12) 1_565 3_765
Sr1 O4 C9 O5 -151.7(3) . .
Sr1 O4 C9 O5 -1.2(5) 3_765 .
Sr1 O4 C9 C10 30.6(7) . .
Sr1 O4 C9 C10 -179.0(3) 3_765 .
Sr1 O4 C9 Sr1 -150.4(6) . 3_765
C11 O6 C10 C9 -179.5(4) . .
O5 C9 C10 O6 39.8(6) . .
O4 C9 C10 O6 -142.4(4) . .
C10 O6 C11 C12 16.0(6) . .
C10 O6 C11 C13 -164.7(4) . .
O6 C11 C12 C14 176.0(5) . .
C13 C11 C12 C14 -3.3(7) . .
O6 C11 C13 C15 -176.2(4) . .
C12 C11 C13 C15 3.2(7) . .
C11 C12 C14 C16 0.9(8) . .
C11 C13 C15 C16 -0.7(7) . .
C12 C14 C16 C15 1.6(8) . .
C12 C14 C16 Cl2 -179.2(4) . .
C13 C15 C16 C14 -1.8(8) . .
C13 C15 C16 Cl2 179.1(4) . .
