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_2021510
_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          '[Na2 (C8 H5 Cl2 O2)2 (C12 H8 N2)2 (H2 O)2]'
_chemical_formula_moiety         'C40 H30 Cl4 N4 Na2 O6'
_chemical_formula_sum            'C40 H30 Cl4 N4 Na2 O6'
_chemical_formula_weight         850.46
_chemical_name_systematic
Di-\m-aqua-bis{[2-(3,4-dichlorophenyl)acetato-\k<i>O</i>](1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')sodium(I)}
_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-2016/6
_cell_angle_alpha                82.823(6)
_cell_angle_beta                 83.700(6)
_cell_angle_gamma                71.920(7)
_cell_formula_units_Z            1
_cell_length_a                   6.9518(10)
_cell_length_b                   10.8369(16)
_cell_length_c                   13.5077(17)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      3.05
_cell_volume                     957.1(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.990
_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  0.0382
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29417
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.497
_diffrn_reflns_theta_min         3.049
_exptl_absorpt_coefficient_mu    0.386
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2010)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       plate
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.437
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3931
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0576P)^2^+0.6986P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                3119
_reflns_number_total             3931
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jx3026sup1.cif
_cod_data_source_block           An_Na_b_0m_a
_cod_database_code               2021510
_shelx_estimated_absorpt_t_min   0.845
_shelx_estimated_absorpt_t_max   0.927
_shelx_hkl_checksum              13041
_shelx_res_checksum              68050