Selective colorimetric and ratiometric probe for Ni(ii) in quinoxaline matrix with the single crystal X-ray structure
Goswami, Shyamaprosad; Chakraborty, Shampa; Das, Avijit Kumar; Manna, Abhishek; Bhattacharyya, Aditya; Quah, Ching Kheng; Fun, Hoong-Kun; RSC Adv. 4 (2014) 20922–; doi:10.1039/C4RA00594E

data_7235491
_publ_section_title
;
 Selective colorimetric and ratiometric probe for Ni(ii) in quinoxaline
 matrix with the single crystal X-ray structure
;
_journal_issue                   40
_journal_name_full               'RSC Adv.'
_journal_page_first              20922
_journal_paper_doi               10.1039/C4RA00594E
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C30 H20 N6 Ni O2, C H Cl3'
_chemical_formula_sum            'C31 H21 Cl3 N6 Ni O2'
_chemical_formula_weight         674.60
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.418(2)
_cell_angle_beta                 81.231(2)
_cell_angle_gamma                80.012(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6004(9)
_cell_length_b                   10.577(1)
_cell_length_c                   14.3427(14)
_cell_measurement_reflns_used    9472
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.85
_cell_measurement_theta_min      2.31
_cell_volume                     1409.2(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type
;
Bruker SMART APEX II DUO CCD area-detector diffractometer 
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18626
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  0.8634
_exptl_absorpt_correction_T_min  0.7739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.149
_refine_diff_density_max         1.820
_refine_diff_density_min         -1.452
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0756
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0512P)^2^+14.5308P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1898
_refine_ls_wR_factor_ref         0.1973
_reflns_number_gt                4482
_reflns_number_total             4901
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4ra00594e2.cif
_cod_data_source_block           mo_fs279a_0m
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_database_code               7235491