Crystal structure, shape analysis and bioactivity of new Li^I^, Na^I^ and Mg^II^ complexes with 1,10-phenanthroline and 2-(3,4-dichlorophenyl)acetic acid
Shah, Syed Raza; Shah, Zarbad; Ullah, Najeeb; Hussain, Javid; Al-Harrasi, Rashid; Khan, Ajmal; Rawson, Jeremy M.; Al-Harrasi, Ahmed; Anwar, Muhammad U.; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619001396

data_2021511
_publ_section_title
;
 Crystal structure, shape analysis and bioactivity of new Li^I^, Na^I^ and
 Mg^II^ complexes with 1,10-phenanthroline and
 2-(3,4-dichlorophenyl)acetic acid
;
_journal_coeditor_code           JX3026
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619001396
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac
'[Mg (C8 H5 Cl2 O2) (C12 H8 N2) (H2 O)2] (C8 H5 Cl2 O2), H2 O1'
_chemical_formula_moiety         'C20 H17 Cl2 Mg N2 O4, C8 H5 Cl2 O2, H2 O'
_chemical_formula_sum            'C28 H24 Cl4 Mg N2 O7'
_chemical_formula_weight         666.60
_chemical_name_systematic
;<i>catena</i>-Poly[[[diaqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')magnesium]-\m-2-(3,4-dichlorophenyl)acetato-\k^2^<i>O</i>:<i>O</i>']
2-(3,4-dichlorophenyl)acetate monohydrate]
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3889(4)
_cell_length_b                   11.9459(6)
_cell_length_c                   29.1630(15)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.97
_cell_volume                     2922.5(3)
_computing_cell_refinement
;
SAINT (Bruker, 2010)
;
_computing_data_collection
;
APEX2 (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker, 2010)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            29717
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.364
_diffrn_reflns_theta_min         2.967
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2010)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       plate
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.446
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.300
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1954 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5875
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0320P)^2^+1.6964P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                5186
_reflns_number_total             5875
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jx3026sup1.cif
_cod_data_source_block           ANMGB_0m_a
_cod_database_code               2021511
_shelx_estimated_absorpt_t_min   0.816
_shelx_estimated_absorpt_t_max   0.955
_shelx_hkl_checksum              66413
_shelx_res_checksum              64741