Chlorido(4'-chloro-2,2':6',2''-terpyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')(trifluoromethanesulfonato-κ<i>O</i>)zinc(II) acetonitrile monosolvate
Adrian, Rafael A.; Arman, Hadi D.; IUCrData 5 (2020) x201292–; doi:10.1107/S2414314620012924

data_1559229
_publ_section_title
;
 Chlorido(4'-chloro-2,2':6',2''-terpyridine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')(trifluoromethanesulfonato-\k<i>O</i>)zinc(II)
 acetonitrile monosolvate
;
_journal_coeditor_code           VM4046
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x201292
_journal_paper_doi               10.1107/S2414314620012924
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac
'[Zn (C F3 O3 S1) Cl (C15 H10 Cl1 N3)], C2 H3 N'
_chemical_formula_moiety         'C16 H10 Cl2 F3 N3 O3 S Zn, C2 H3 N'
_chemical_formula_sum            'C18 H13 Cl2 F3 N4 O3 S Zn'
_chemical_formula_weight         558.65
_chemical_name_systematic
'Chlorido(4'-chloro-2,2':6',2''-terpyridine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')(trifluoromethanesulfonato-\k<i>O</i>)zinc(II) acetonitrile monosolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.088(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6550(14)
_cell_length_b                   15.329(3)
_cell_length_c                   18.486(4)
_cell_measurement_reflns_used    10648
_cell_measurement_temperature    98
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     2167.8(7)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_diffrn_ambient_temperature      98
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Loop
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15157
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.976
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.530
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0270
_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^)+(0.0400P)^2^+1.6585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0751
_reflns_number_gt                4053
_reflns_number_total             4424
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm4046sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2167.8(8)
_cod_database_code               1559229
_cod_database_fobs_code          1559229
_shelx_estimated_absorpt_t_min   0.515
_shelx_estimated_absorpt_t_max   0.826