Catalytically active coordination polymer with a tiny Zn2Se2 ring bridged by bis-selone
Maruthupandi, Mannarsamy; Prabusankar, Ganesan; RSC Advances 10 (2020) 28950–28957; doi:10.1039/D0RA04577B

data_7241005
_publ_section_title
;
 Catalytically active coordination polymer with a tiny Zn2Se2 ring bridged
 by bis-selone
;
_journal_issue                   48
_journal_name_full               'RSC Advances'
_journal_page_first              28950
_journal_page_last               28957
_journal_paper_doi               10.1039/D0RA04577B
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C22 H26 Br2 N4 O0.31 Se1.69 Zn'
_chemical_formula_sum            'C22 H26 Br2 N4 O0.31 Se1.69 Zn'
_chemical_formula_weight         710.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-07-07
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-08 deposited with the CCDC.	2020-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.499(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2917(5)
_cell_length_b                   9.4210(4)
_cell_length_c                   16.2331(5)
_cell_measurement_reflns_used    7787
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      28.8020
_cell_measurement_theta_min      3.3270
_cell_volume                     2639.53(16)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      120.01(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -28.00  50.00   0.50   12.00    --    3.60  38.00-180.00  156
  2  \w    -49.00  76.00   0.50   12.00    --    3.60   0.00 -60.00  250
  3  \w    -84.00 -56.00   0.50   12.00    --    3.60   0.00 -60.00   56
  4  \w    -50.00 -24.00   0.50   12.00    --   -3.90 -57.00-180.00   52
  5  \w    -47.00  25.00   0.50   12.00    --   -3.90 -57.00 -60.00  144
  6  \w    -93.00 -63.00   0.50   12.00    --   -3.90 -57.00 -60.00   60
  7  \w    -55.00 -30.00   0.50   12.00    --   -3.90 -77.00 150.00   50
  8  \w    -58.00  -2.00   0.50   12.00    --   -3.90 -82.00 -90.00  112
  9  \w    -20.00   5.00   0.50   12.00    --   -3.90 -77.00 150.00   50
 10  \w     -3.00  22.00   0.50   12.00    --   -3.90 -57.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20712
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         2.514
_exptl_absorpt_coefficient_mu    6.306
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_description       cube
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.943
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         3006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0187P)^2^+8.1663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0647
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2671
_reflns_number_total             3006
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra04577b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7241004--7241005.cif.'
_cod_database_code               7241005
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.499
_shelx_estimated_absorpt_t_min   0.432
_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. Others
 Sof(O1)=1-FVAR(1)
 Sof(Se1)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C9(H9)
3.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6)
3.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_shelx_res_checksum              47906
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;