Design, structures and study of non-covalent interactions of mono-, di-, and tetranuclear complexes of a bifurcated quadridentate tripod ligand, N-(aminopropyl)-diethanolamine
Sama, Farasha; Ansari, Istikhar A.; Raizada, Mukul; Ahmad, Musheer; Nagaraja, C. M.; Shahid, M.; Kumar, Abhinav; Khan, Kulsum; Siddiqi, Zafar A.; New J. Chem. 41 (2017) 1959–; doi:10.1039/C6NJ02562E

data_7055959
_publ_section_title
;
 Design, structures and study of non-covalent interactions of mono-, di-,
 and tetranuclear complexes of a bifurcated quadridentate tripod ligand,
 N-(aminopropyl)-diethanolamine
;
_journal_issue                   5
_journal_name_full               'New J. Chem.'
_journal_page_first              1959
_journal_paper_doi               10.1039/C6NJ02562E
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C16 H33 Co2 N6 O4 S2, 1.5(H2 O), N O3'
_chemical_formula_sum            'C16 H36 Co2 N7 O8.5 S2'
_chemical_formula_weight         644.50
_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_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2017-01-05
_audit_creation_method
;
Olex2 1.2-dev
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r3563)
;
_audit_update_record
;
2017-01-16 deposited with the CCDC.
2017-01-17 downloaded from the CCDC.
;
_cell_angle_alpha                103.245(11)
_cell_angle_beta                 96.276(8)
_cell_angle_gamma                111.032(12)
_cell_formula_units_Z            2
_cell_length_a                   8.7950(8)
_cell_length_b                   12.132(2)
_cell_length_c                   14.2294(15)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.29
_cell_volume                     1348.4(3)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.9975
_diffrn_measured_fraction_theta_max 0.9975
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0834
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10262
_diffrn_reflns_theta_full        24.9997
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    1.439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.5872
_exptl_crystal_description       Block
_exptl_crystal_F_000             672.1783
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   0.806
_exptl_transmission_factor_min   0.703
_refine_diff_density_max         1.1323
_refine_diff_density_min         -0.7555
_refine_diff_density_rms         0.1394
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             7.0168
_refine_ls_goodness_of_fit_ref   1.0777
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    54
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0777
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0808P)^2^+0.6417P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1750
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              13
_reflns_limit_k_min              -14
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                3386
_reflns_number_total             4753
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c6nj02562e2.cif
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7055955--7055959.cif.
;
_cod_original_cell_volume        1348.5(3)
_cod_database_code               7055959
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
3. Rigid body (RIGU) restrains
 N7, O5, O6, O7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: O1W(0.5) H1Wa(0.5) H1Wb(0.5)
5.a Riding coordinates:
 O1W(H1Wa,H1Wb), O2W(H2Wa,H2Wb)
5.b Secondary CH2 refined with riding coordinates:
 N1(H1a,H1b), C2(H2a,H2b), C14(H14a,H14b), C7(H7a,H7b), C4(H4c,H4d), C5(H5a,
 H5b), C11(H11a,H11b), C3(H3a,H3b), C13(H13a,H13b), C12(H12a,H12b), C15(H15a,
 H15b), C9(H9a,H9b), C6(H6a,H6b), C10(H10a,H10b), C1(H1c,H1d), N4(H4a,H4b)
;
_olex2_submission_special_instructions 'No special instructions were received'