Luminescent zinc(ii) selone macrocyclic ring
Prabusankar, Ganesan; Raju, Gembali; Vaddamanu, Moulali; Muthukumaran, Nirmala; Sathyanarayana, Arruri; Nakamura, Shin-ya; Masaya, Yamane; Hisano, Kyohei; Tsutsumi, Osamu; Biswas, Chinmoy; Kumar Raavi, Sai Santosh; RSC Advances 9 (2019) 14841–; doi:10.1039/C9RA01819K

data_7234991
_publ_section_title
;
 Luminescent zinc(ii) selone macrocyclic ring
;
_journal_issue                   26
_journal_name_full               'RSC Advances'
_journal_page_first              14841
_journal_paper_doi               10.1039/C9RA01819K
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C54 H58 Br4 N10 Se4 Zn2'
_chemical_formula_sum            'C54 H58 Br4 N10 Se4 Zn2'
_chemical_formula_weight         1613.37
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     direct
_audit_creation_date             2018-09-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-09-23 deposited with the CCDC.	2019-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.613(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.5441(9)
_cell_length_b                   14.9994(13)
_cell_length_c                   18.5505(18)
_cell_measurement_reflns_used    3756
_cell_measurement_temperature    293
_cell_measurement_theta_max      72.5758
_cell_measurement_theta_min      3.8447
_cell_volume                     3093.6(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 16.1293
_diffrn_measured_fraction_theta_full 0.9414
_diffrn_measured_fraction_theta_max 0.9414
_diffrn_measurement_details
;
  1 omega  -39.00   -2.00   1.0000    3.3900
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  125.0000  -90.0000 37

  2 omega  -51.00   -5.00   1.0000    3.3900
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   57.0000 -120.0000 46

  3 omega  -82.00  -56.00   1.0000    3.3900
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  125.0000  -90.0000 26

  4 omega  -50.00  -23.00   1.0000    3.3900
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -57.0000   90.0000 27

  5 omega   -2.00   35.00   1.0000    3.3900
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   57.0000 -120.0000 37

  6 omega   39.00   79.00   1.0000    3.3900
omega____ theta____ kappa____ phi______ frames
    -       54.0000   38.0000  150.0000 40

  7 omega  -13.00   37.00   1.0000    3.3900
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000  -90.0000 50

  8 omega  -14.00   72.00   1.0000    3.3900
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000    0.0000 86

  9 omega   36.00  105.00   1.0000    3.3900
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000 -180.0000 69

 10 omega   88.00  175.00   1.0000    3.3900
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000  150.0000 87

 11 omega   39.00   70.00   1.0000    3.3900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000 -180.0000 31

 12 omega  111.00  175.00   1.0000    3.3900
omega____ theta____ kappa____ phi______ frames
    -      108.0000   96.0000  -27.0000 64

 13 omega   69.00  112.00   1.0000    3.3900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000 -180.0000 43

 14 omega   39.00  134.00   1.0000    3.3900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   30.0000 95

 15 omega   38.00   86.00   1.0000    3.3900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -120.0000 48

 16 omega   55.00   80.00   1.0000    3.3900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  -43.0000 25

 17 omega   92.00  175.00   1.0000    3.3900
omega____ theta____ kappa____ phi______ frames
    -      108.0000   50.0000   60.0000 83
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1359316000
_diffrn_orient_matrix_UB_12      0.0144521000
_diffrn_orient_matrix_UB_13      -0.0343779000
_diffrn_orient_matrix_UB_21      0.0250840000
_diffrn_orient_matrix_UB_22      0.0948240000
_diffrn_orient_matrix_UB_23      -0.0240011000
_diffrn_orient_matrix_UB_31      0.0111156000
_diffrn_orient_matrix_UB_32      -0.0367533000
_diffrn_orient_matrix_UB_33      -0.0753021000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12465
_diffrn_reflns_theta_full        72.7278
_diffrn_reflns_theta_max         72.73
_diffrn_reflns_theta_min         3.85
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.008
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.7319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1560.5562
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.9890
_refine_diff_density_min         -1.0079
_refine_diff_density_rms         0.1356
_refine_ls_d_res_high            0.8073
_refine_ls_d_res_low             11.4877
_refine_ls_goodness_of_fit_ref   1.0377
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0377
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0641P)^2^+6.0662P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1676
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -14
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              -9
_reflns_number_gt                3866
_reflns_number_total             5798
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9ra01819k2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7234991
_chemical_oxdiff_formula         'C10 H19 N2 Se Zn Br'
_reflns_odcompleteness_completeness 99.37
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 Ternary CH refined with riding coordinates:
 C4(H4), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b), C24(H24a,H24b)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9), C14(H14), C15(H15), C16(H16), C19(H19),
 C21(H21), C22(H22), C23(H23)
2.d Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c), C6(H6a,H6b,H6c), C26(H26a,H26b,H26c), C27(H27a,H27b,H27c)
;
_olex2_submission_special_instructions 'No special instructions were received'