#------------------------------------------------------------------------------
#$Date: 2019-11-08 03:04:33 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/86/7058636.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7058636
loop_
_publ_author_name
'Parveen, Sheikdawood'
'Premkumar, Thathan'
'Nguyen, Hung Huy'
'Govindarajan, Subbiah'
_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 λ/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 λ/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/[σ²(Fo²)+(0.0514P)²+0.1476P] where P=(Fo²+2Fc²)/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 > 2σ(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
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co1 Co 0.500000 1.000000 1.000000 0.01089(11) Uani 1 2 d S T P
N1 N 0.9210(2) 0.7122(2) 0.45270(18) 0.0131(3) Uani 1 1 d . . .
O2 O 1.0751(2) 0.4684(2) 0.18699(16) 0.0181(3) Uani 1 1 d . . .
N2 N 1.0325(2) 0.6444(2) 0.38584(18) 0.0135(3) Uani 1 1 d . . .
H2 H 1.159172 0.686091 0.439018 0.016 Uiso 1 1 calc R . .
C2 C 0.9665(3) 0.5182(3) 0.2444(2) 0.0126(3) Uani 1 1 d . . .
O3 O 0.4642(2) 0.4586(2) 0.14821(15) 0.0148(3) Uani 1 1 d . . .
N3 N 0.7631(2) 0.4508(2) 0.17091(17) 0.0109(3) Uani 1 1 d . . .
C3 C 0.6388(3) 0.5155(2) 0.2237(2) 0.0109(3) Uani 1 1 d . . .
N4 N 0.6802(2) 0.3132(2) 0.02512(17) 0.0117(3) Uani 1 1 d . . .
H4A H 0.785257 0.327295 -0.013771 0.014 Uiso 1 1 calc R . .
H4B H 0.600707 0.349012 -0.037110 0.014 Uiso 1 1 calc R . .
C4 C 0.7353(3) 0.6540(2) 0.3775(2) 0.0116(3) Uani 1 1 d . . .
C5 C 0.6042(3) 0.7241(3) 0.4438(2) 0.0126(3) Uani 1 1 d . . .
H5A H 0.473513 0.611381 0.432861 0.015 Uiso 1 1 calc R . .
H5B H 0.575339 0.808969 0.384576 0.015 Uiso 1 1 calc R . .
C6 C 0.7031(3) 0.8358(3) 0.6129(2) 0.0127(3) Uani 1 1 d . . .
H6A H 0.754336 0.759889 0.668339 0.015 Uiso 1 1 calc R . .
H6B H 0.820923 0.959862 0.621306 0.015 Uiso 1 1 calc R . .
C7 C 0.5613(3) 0.8785(2) 0.6905(2) 0.0112(3) Uani 1 1 d . . .
O8 O 0.6405(2) 0.97123(19) 0.83264(15) 0.0139(3) Uani 1 1 d . . .
O9 O 0.3803(2) 0.8221(2) 0.61905(15) 0.0177(3) Uani 1 1 d . . .
O10 O 0.7317(2) 0.9980(2) 1.15841(16) 0.0216(3) Uani 1 1 d . . .
H10A H 0.797673 1.108921 1.228470 0.032 Uiso 1 1 d GR . .
H10B H 0.814915 0.979693 1.112269 0.032 Uiso 1 1 d GR . .
O11 O 0.9456(2) 0.82166(19) 1.08409(16) 0.0163(3) Uani 1 1 d . . .
H11A H 1.073902 0.902111 1.107503 0.024 Uiso 1 1 d G . .
H11B H 0.901450 0.759723 0.987334 0.024 Uiso 1 1 d G . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N4 Co1 N4 180.0 2_666 1_566
O8 Co1 N4 83.33(6) 2_677 2_666
O8 Co1 N4 96.67(5) 2_677 1_566
O8 Co1 N4 83.33(6) . 1_566
O8 Co1 N4 96.67(5) . 2_666
O8 Co1 O8 180.0 2_677 .
O10 Co1 N4 91.58(6) 2_677 2_666
O10 Co1 N4 88.42(6) 2_677 1_566
O10 Co1 N4 91.58(6) . 1_566
O10 Co1 N4 88.42(6) . 2_666
O10 Co1 O8 91.06(5) . 2_677
O10 Co1 O8 88.94(5) . .
O10 Co1 O8 91.06(5) 2_677 .
O10 Co1 O8 88.94(5) 2_677 2_677
O10 Co1 O10 180.00(9) . 2_677
C4 N1 N2 118.26(15) . .
N1 N2 H2 116.8 . .
N1 N2 C2 126.31(16) . .
C2 N2 H2 116.8 . .
O2 C2 N2 123.71(17) . .
O2 C2 N3 122.65(16) . .
N2 C2 N3 113.63(15) . .
C2 N3 N4 117.31(14) . .
C3 N3 C2 124.97(14) . .
C3 N3 N4 117.59(14) . .
O3 C3 N3 121.46(16) . .
O3 C3 C4 124.50(16) . .
N3 C3 C4 114.03(16) . .
Co1 N4 H4A 107.0 1_544 .
Co1 N4 H4B 107.0 1_544 .
N3 N4 Co1 121.38(11) . 1_544
N3 N4 H4A 107.0 . .
N3 N4 H4B 107.0 . .
H4A N4 H4B 106.7 . .
N1 C4 C3 122.52(16) . .
N1 C4 C5 121.06(15) . .
C3 C4 C5 116.41(16) . .
C4 C5 H5A 109.1 . .
C4 C5 H5B 109.1 . .
C4 C5 C6 112.54(15) . .
H5A C5 H5B 107.8 . .
C6 C5 H5A 109.1 . .
C6 C5 H5B 109.1 . .
C5 C6 H6A 108.8 . .
C5 C6 H6B 108.8 . .
H6A C6 H6B 107.7 . .
C7 C6 C5 113.79(15) . .
C7 C6 H6A 108.8 . .
C7 C6 H6B 108.8 . .
O8 C7 C6 114.97(16) . .
O9 C7 C6 121.36(15) . .
O9 C7 O8 123.66(16) . .
C7 O8 Co1 129.33(12) . .
Co1 O10 H10A 109.8 . .
Co1 O10 H10B 109.5 . .
H10A O10 H10B 109.2 . .
H11A O11 H11B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N4 2.2117(16) 1_566
Co1 N4 2.2117(16) 2_666
Co1 O8 2.0750(13) .
Co1 O8 2.0749(13) 2_677
Co1 O10 2.0607(14) .
Co1 O10 2.0607(14) 2_677
N1 N2 1.364(2) .
N1 C4 1.288(2) .
O2 C2 1.221(2) .
N2 H2 0.8800 .
N2 C2 1.366(2) .
C2 N3 1.385(2) .
O3 C3 1.220(2) .
N3 C3 1.376(2) .
N3 N4 1.4222(19) .
C3 C4 1.477(2) .
N4 H4A 0.9100 .
N4 H4B 0.9100 .
C4 C5 1.504(2) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C5 C6 1.526(2) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C6 C7 1.522(2) .
C7 O8 1.280(2) .
C7 O9 1.251(2) .
O10 H10A 0.8739 .
O10 H10B 0.8740 .
O11 H11A 0.8700 .
O11 H11B 0.8698 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
N1 N2 C2 O2 176.79(18) .
N1 N2 C2 N3 -3.3(3) .
N1 C4 C5 C6 -10.2(2) .
O2 C2 N3 C3 -173.66(18) .
O2 C2 N3 N4 2.1(3) .
N2 N1 C4 C3 0.9(3) .
N2 N1 C4 C5 -179.48(16) .
N2 C2 N3 C3 6.4(3) .
N2 C2 N3 N4 -177.83(15) .
C2 N3 C3 O3 175.16(17) .
C2 N3 C3 C4 -5.8(3) .
C2 N3 N4 Co1 100.51(16) 1_544
O3 C3 C4 N1 -179.15(18) .
O3 C3 C4 C5 1.2(3) .
N3 C3 C4 N1 1.8(3) .
N3 C3 C4 C5 -177.80(15) .
C3 N3 N4 Co1 -83.45(17) 1_544
C3 C4 C5 C6 169.41(15) .
N4 N3 C3 O3 -0.5(3) .
N4 N3 C3 C4 178.50(15) .
C4 N1 N2 C2 -0.1(3) .
C4 C5 C6 C7 -170.02(15) .
C5 C6 C7 O8 179.69(15) .
C5 C6 C7 O9 1.1(2) .
C6 C7 O8 Co1 -161.98(12) .
O9 C7 O8 Co1 16.6(3) .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5657(14)
2 0.4343(14)
