A new triazine bearing a pyrazolone group capable of copper, nickel, and zinc chelation.
Yepremyan, Akop; Mehmood, Arshad; Brewer, Samantha; Barnett, Madalyn M.; Janesko, Benjamin G.; Akkaraju, Giridhar; Simanek, Eric E.; Green, Kayla N.; RSC advances 8 (2018) 3024–3035; doi:10.1039/c7ra09459k

data_7229992
_publ_section_title
;
 A new triazine bearing a pyrazolone group capable of copper, nickel, and
 zinc chelation.
;
_journal_issue                   6
_journal_name_full               'RSC advances'
_journal_page_first              3024
_journal_page_last               3035
_journal_paper_doi               10.1039/c7ra09459k
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety
'C22 H31 N16 O4 Zn, 0.497(O3), Cl, H2 O, 6.5(O)'
_chemical_formula_sum            'C22 H33 Cl N16 O13 Zn'
_chemical_formula_weight         830.48
_chemical_melting_point          ?
_chemical_name_common            none
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     mixed
_audit_creation_date             2017-08-06
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-09 deposited with the CCDC.
2018-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.559(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4036(8)
_cell_length_b                   19.8086(13)
_cell_length_c                   14.3748(9)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.97
_cell_volume                     3530.6(4)
_computing_cell_refinement       'Apex3 (Bruker AXS Inc., 2016)'
_computing_data_collection       'Apex3 (Bruker AXS Inc., 2016)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_molecular_graphics
;
 ORTEp-3 (Farrugia, 2012) and Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material  'WinGX2014.1 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon 100 CMOS detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
 Bruker D8 Quest with Photon 100 CMOS Detector
;
_diffrn_measurement_method
;
 \f and \w scans with 0.5 deg/frame and 20 seconds of
 exposure time. Detector was at 50mm from crystal.
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1068
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            123887
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.167
_diffrn_reflns_theta_min         2.968
_diffrn_source                   'fine-focused sealed tube'
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0826 before and 0.0742 after correction. The Ratio of minimum to maximum transmission is 0.8679. The \l/2 correction factor is 0.00150.'
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.326
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.105
_exptl_transmission_factor_max   0.974
_exptl_transmission_factor_min   0.961
_refine_diff_density_max         1.216
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         7821
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.0864
_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^)+(0.0145P)^2^+24.9549P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1627
_refine_ls_wR_factor_ref         0.1760
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5705
_reflns_number_total             7821
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra09459k5.cif
_cod_data_source_block           Complex-8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7229990--7229992.cif.
;
_cod_database_code               7229992
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.768
_shelx_estimated_absorpt_t_max   0.916
_exptl_absorpt_special_details
;
 The crystal was mounted using Paratone-N oil (cryoprotectant)
 on the tip of MiTeGen MicroLoops LD?. It was placed on magnetic 
 head of goniometer directly into the cold gas stream of a 
 liquid-nitrogen based cryostat.
;
_shelx_res_checksum              86169