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_7229991
_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
'C11 H17 Cl Cu N8 O3, C11 H16 Cl2 Cu N8 O2, 3(H2 O), 0.5(O2)'
_chemical_formula_sum            'C22 H39 Cl3 Cu2 N16 O9'
_chemical_formula_weight         905.14
_chemical_melting_point          ?
_chemical_name_common            none
_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     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                97.586(2)
_cell_angle_beta                 103.997(2)
_cell_angle_gamma                106.156(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3979(6)
_cell_length_b                   12.0551(7)
_cell_length_c                   13.6836(7)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.82
_cell_measurement_theta_min      2.96
_cell_volume                     1711.75(16)
_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 0.998
_diffrn_measured_fraction_theta_max 0.997
_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 45mm from crystal.
;
_diffrn_radiation_monochromator  'Multi-layer X-ray mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            86344
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.185
_diffrn_reflns_theta_min         2.959
_diffrn_source                   'fine-focused sealed tube'
_exptl_absorpt_coefficient_mu    1.551
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0675 before and    0.0632 after correction. The Ratio of minimum to maximum transmission is 0.9303. The \l/2    correction factor is 0.00150.
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       Needle
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   0.972
_exptl_transmission_factor_min   0.956
_refine_diff_density_max         2.201
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         7595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0320P)^2^+4.0982P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0886
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6122
_reflns_number_total             7595
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra09459k5.cif
_cod_data_source_block           Complex-6
_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               7229991
_shelx_shelxl_version_number     2014/7
_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              84755