Facile microwave synthesis, structural diversity and herbicidal activity of six novel alkaline-earth metal complexes (AECs) based on skeletal isomerization chlorophenoxyacetic acids
Xu, Xiuling; Hu, Fan; Ma, Yuwei; Gao, Jinming; Shuai, Qi; New Journal of Chemistry 42 (2018) 4155–; doi:10.1039/C8NJ00107C

data_7056972
_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 Ba Cl2 O7'
_chemical_formula_weight         526.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 96.99
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_volume                     948.959
_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 0.999
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5543
_diffrn_reflns_point_group_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.599
_diffrn_reflns_theta_min         2.127
_exptl_absorpt_coefficient_mu    2.408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_description       Block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.280
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         1.222
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details
;
 Flack x determined using 1302 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(12)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3295
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.079
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0490P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0734
_reflns_Friedel_coverage         0.714
_reflns_Friedel_fraction_full    0.852
_reflns_Friedel_fraction_max     0.840
_reflns_number_gt                3208
_reflns_number_total             3295
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj00107c2.cif
_cod_data_source_block           w11
_cod_depositor_comments
'Adding full bibliography for 7056970--7056975.cif.'
_cod_original_cell_volume        949.0
_cod_database_code               7056972
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.513
_shelx_estimated_absorpt_t_max   0.552
_shelx_res_checksum              24462