The crystal structure of bis(isothiocyanato-κ1 N)-(methanol-κ1 O)-[2-morpholine-4-yl-4,6-di(pyrazol-1-yl)-1,3,5-triazine-κ3 N,N′,N′′] manganese(II), C16H18MnN10O2S2
Chu, Jin-Feng; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 1041–1043; doi:10.1515/ncrs-2020-0161

data_8105372
_publ_section_title
;
 The crystal structure of bis(isothiocyanato-\k1 N)-(methanol-\k1
 O)-[2-morpholine-4-yl-4,6-di(pyrazol-1-yl)-1,3,5-triazine-\k3
 N,N&#x2032;,N&#x2032;&#x2032;] manganese(II), C16H18MnN10O2S2
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1041
_journal_page_last               1043
_journal_paper_doi               10.1515/ncrs-2020-0161
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C16 H18 Mn N10 O2 S2'
_chemical_formula_sum            'C16 H18 Mn N10 O2 S2'
_chemical_formula_weight         501.46
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                85.635(16)
_cell_angle_beta                 81.077(14)
_cell_angle_gamma                74.540(14)
_cell_formula_units_Z            2
_cell_length_a                   7.8738(7)
_cell_length_b                   12.012(2)
_cell_length_c                   12.182(2)
_cell_measurement_reflns_used    1745
_cell_measurement_temperature    96.5
_cell_measurement_theta_max      29.1382
_cell_measurement_theta_min      3.3785
_cell_volume                     1096.3(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39) [1]
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39) [1]
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39) [1]
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341. [2]
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341. [2]
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997) [3]'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker [4]'
_diffrn_ambient_temperature      96.5
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega  -20.00   31.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       21.3075  -77.0000 -180.0000 51

  2 omega   -4.00   94.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       21.3075   37.0000  120.0000 98

  3 omega  -45.00   47.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       21.3075  -37.0000  -60.0000 92

  4 omega    4.00   81.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       21.3075 -129.0000  -75.0000 77

  5 omega   55.00   81.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       21.3075 -129.0000  104.0000 26
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0222223000
_diffrn_orient_matrix_UB_12      0.0363745000
_diffrn_orient_matrix_UB_13      0.0462002000
_diffrn_orient_matrix_UB_21      -0.0123630000
_diffrn_orient_matrix_UB_22      0.0493754000
_diffrn_orient_matrix_UB_23      -0.0365127000
_diffrn_orient_matrix_UB_31      -0.0909818000
_diffrn_orient_matrix_UB_32      0.0010180000
_diffrn_orient_matrix_UB_33      0.0022998000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6937
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.39
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39) [1]
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             514
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4291
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+0.2852P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                3706
_reflns_number_total             4291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2020-0161_suppl.cif
_cod_data_source_block           chu
_cod_database_code               8105372
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32