Crystal structure of catena-poly[(bis(μ-1,1′-[(5-methoxy-2,4,6-trimethyl-1,3-phenylene)bis(methylene)]bis(1H-1,2,4-triazole)-κ 2 N:N′)-bis(isothiocyanato-κN)manganese(II)], C34H40MnN14O2S2
Wang, Mengyang; Yang, Kaiqiang; Wang, Yujiu; Ying, Ying; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 587–588; doi:10.1515/ncrs-2018-0603

data_8105788
_publ_section_title
;
 Crystal structure of
 catena-poly[(bis(\m-1,1&#x2032;-[(5-methoxy-2,4,6-trimethyl-1,3-phenylene)bis(methylene)]bis(1H-1,2,4-triazole)-\k
 2 N:N&#x2032;)-bis(isothiocyanato-\kN)manganese(II)], C34H40MnN14O2S2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              587
_journal_page_last               588
_journal_paper_doi               10.1515/ncrs-2018-0603
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C34 H40 Mn N14 O2 S2'
_chemical_formula_sum            'C34 H40 Mn N14 O2 S2'
_chemical_formula_weight         795.86
_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
_cell_angle_alpha                91.564(4)
_cell_angle_beta                 94.624(5)
_cell_angle_gamma                91.737(4)
_cell_formula_units_Z            1
_cell_length_a                   9.1383(4)
_cell_length_b                   9.5039(6)
_cell_length_c                   10.5526(6)
_cell_measurement_reflns_used    4165
_cell_measurement_temperature    124.95(10)
_cell_measurement_theta_max      28.7600
_cell_measurement_theta_min      3.5560
_cell_volume                     912.68(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      124.95(10)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_details
;
  1 omega    0.00   38.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372   57.0000 -150.0000 38

  2 omega  -13.00   14.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372   88.0000  -80.0000 27

  3 omega  -52.00   43.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -77.0000    0.0000 95

  4 omega  -39.00   35.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -57.0000 -150.0000 74

  5 omega  -19.00   42.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -99.0000  -30.0000 61

  6 omega    0.00   87.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372   57.0000  120.0000 87
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0105921000
_diffrn_orient_matrix_UB_12      0.0543818000
_diffrn_orient_matrix_UB_13      0.0464194000
_diffrn_orient_matrix_UB_21      -0.0298230000
_diffrn_orient_matrix_UB_22      -0.0510065000
_diffrn_orient_matrix_UB_23      0.0396661000
_diffrn_orient_matrix_UB_31      0.0698216000
_diffrn_orient_matrix_UB_32      -0.0112236000
_diffrn_orient_matrix_UB_33      0.0296797000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.835
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7219
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.276
_diffrn_reflns_theta_min         2.933
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_description       block
_exptl_crystal_F_000             415
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+0.2744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0910
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3521
_reflns_number_total             4157
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0603_suppl.cif
_cod_data_source_block           1
_cod_database_code               8105788
_chemical_oxdiff_formula         'C Mn N O S'
_chemical_oxdiff_usercomment     1
_shelx_estimated_absorpt_t_max   0.920
_shelx_estimated_absorpt_t_min   0.866
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C15(H15), C16(H16)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
;
;