Eco-friendly Microwave Synthesis of Mg(II) Phenoxy Carboxylic Acid Coordination Compounds with Specific Motifs Driven by Multiple Hydrogen Bonding
Xu, Xiuling; Hu, Fan; Yan, Sai sai; Lin, Jian guang; Li, Qing; Shuai, Qi; RSC Adv.  (2016) –; doi:10.1039/C6RA09589E

data_7225899
_publ_section_title
;
 Eco-friendly Microwave Synthesis of Mg(II) Phenoxy Carboxylic Acid
 Coordination Compounds with Specific Motifs Driven by Multiple Hydrogen
 Bonding
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA09589E
_journal_year                    2016
_chemical_formula_sum            'C16 H20 Cl4 Mg O11'
_chemical_formula_weight         554.43
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-07-09 deposited with the CCDC.
2016-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                92.8(1)
_cell_angle_beta                 92.5(1)
_cell_angle_gamma                90.94(1)
_cell_formula_units_Z            2
_cell_length_a                   7.379(5)
_cell_length_b                   7.494(5)
_cell_length_c                   20.56(1)
_cell_measurement_reflns_used    2426
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.76
_cell_volume                     1134.3(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 1.002
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.1177
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 1.002
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6149
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 1.002
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.678
_diffrn_reflns_theta_min         1.986
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2750P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2196
_refine_ls_wR_factor_ref         0.2418
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3362
_reflns_number_total             4130
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra09589e2.cif
_cod_data_source_block           cl58
_cod_original_cell_volume        1134.0(2)
_cod_database_code               7225899
_shelx_estimated_absorpt_t_min   0.849
_shelx_estimated_absorpt_t_max   0.925
_shelxl_version_number           2013-3
_shelx_res_checksum              15413