Facile template synthesis of water-soluble triazine-based Schiff base ligand bridged-coordination polymers of Co(ii), Ni(ii), and Cu(ii): structure, biomolecular interactions, and cytotoxic activity
Parveen, Sheikdawood; Premkumar, Thathan; Nguyen, Hung Huy; Govindarajan, Subbiah; New Journal of Chemistry 43 (2019) 13371–; doi:10.1039/C9NJ02377A

data_7058636
_publ_section_title
;
 Facile template synthesis of water-soluble triazine-based Schiff base
 ligand bridged-coordination polymers of Co(ii), Ni(ii), and Cu(ii):
 structure, biomolecular interactions, and cytotoxic activity
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13371
_journal_paper_doi               10.1039/C9NJ02377A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C12 H18 Co N8 O10, 2(H2 O)'
_chemical_formula_sum            'C12 H22 Co N8 O12'
_chemical_formula_weight         529.30
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2017-05-28
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-05-28 deposited with the CCDC.    2019-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                98.868(2)
_cell_angle_beta                 101.319(2)
_cell_angle_gamma                114.712(2)
_cell_formula_units_Z            1
_cell_length_a                   7.5940(4)
_cell_length_b                   7.8777(5)
_cell_length_c                   9.2102(5)
_cell_measurement_reflns_used    5026
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.355
_cell_measurement_theta_min      2.953
_cell_volume                     473.22(5)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Quest CMOS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2347
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         28.355
_diffrn_reflns_theta_min         3.086
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  0.745686
_exptl_absorpt_correction_T_min  0.636574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0740 before and 0.0368 after correction.
 The Ratio of minimum to maximum transmission not present.
 The \l/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.1906 before and 0.0387 after correction.
 The Ratio of minimum to maximum transmission is 0.85.
 The \l/2 correction factor is Not present

Final HKLF 4 output contains 15294 reflections, Rint = 0.0316
 (13725 with I > 3sig(I), Rint = 0.0312)
;
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_description       block
_exptl_crystal_F_000             273
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0514P)^2^+0.1476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0827
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2287
_reflns_number_total             2347
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj02377a2.cif
_cod_data_source_block           twin5
_cod_depositor_comments          'Adding full bibliography for 7058636.cif.'
_cod_database_code               7058636
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5657(14)
 0.4343(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
3.a Free rotating group:
 O11(H11A,H11B)
3.b Rotating group:
 O10(H10A,H10B)
3.c Secondary CH2 refined with riding coordinates:
 N4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
3.d Aromatic/amide H refined with riding coordinates:
 N2(H2)
;
_shelx_res_checksum              77584
_olex2_submission_special_instructions 'No special instructions were received'