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_7241004
_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 N4 Se2, 1[H2O]'
_chemical_formula_sum            'C22 H28 N4 O Se2'
_chemical_formula_weight         522.413
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2020-06-03
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2020.05.13 svn.r35546bd3 for OlexSys, GUI svn.r5830)
;
_audit_update_record
;
2020-06-19 deposited with the CCDC.	2020-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.152(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.244(5)
_cell_length_b                   15.559(5)
_cell_length_c                   13.831(5)
_cell_measurement_reflns_used    2299
_cell_measurement_temperature    293
_cell_measurement_theta_max      20.7930
_cell_measurement_theta_min      3.5780
_cell_volume                     2422.7(15)
_computing_cell_refinement       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31d (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  'olex2.refine 1.3-dev (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9981
_diffrn_measured_fraction_theta_max 0.9981
_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     -9.00  86.00   1.00   22.00    --   17.11  37.00   0.00   95
  2  \w      8.00  59.00   1.00   22.00    --   17.11 -99.00  30.00   51
  3  \w     43.00  73.00   1.00   22.00    --   17.11 178.00-180.00   30
  4  \w     52.00  77.00   1.00   22.00    --   17.11 178.00 120.00   25
  5  \w     38.00  64.00   1.00   22.00    --   17.11 178.00-150.00   26
  6  \w    -52.00  43.00   1.00   22.00    --   17.11 -37.00-180.00   95
  7  \w    -26.00   7.00   1.00   22.00    --  -19.06 -77.00-150.00   33
  8  \w    -84.00 -31.00   1.00   22.00    --  -19.06 138.00  72.00   53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_av_unetI/netI     0.1023
_diffrn_reflns_Laue_measured_fraction_full 0.9981
_diffrn_reflns_Laue_measured_fraction_max 0.9981
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18224
_diffrn_reflns_point_group_measured_fraction_full 0.9981
_diffrn_reflns_point_group_measured_fraction_max 0.9981
_diffrn_reflns_theta_full        24.9954
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    3.071
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       needle
_exptl_crystal_F_000             1056.176
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.065
_refine_diff_density_max         0.5650
_refine_diff_density_min         -0.6818
_refine_diff_density_rms         0.1205
_refine_ls_d_res_high            0.8410
_refine_ls_d_res_low             6.4962
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0311
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    42
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0311
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0581
_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^)+(0.0760P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1898
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                2112
_reflns_number_total             4263
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0ra04577b2.cif
_cod_data_source_block           L
_cod_depositor_comments
'Adding full bibliography for 7241004--7241005.cif.'
_cod_original_formula_sum        'C22 H28 N4 O1 Se2 '
_cod_database_code               7241004
_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:
 C8(H8), C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12a,H12b), C11(H11a,H11b)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C15(H15), C16(H16), C18(H18), C3(H3), C5(H5), C17(H17), C4(H4)
2.d Idealised Me refined as rotating group:
 C21(H21a,H21b,H21c), C10(H10a,H10b,H10c), C22(H22a,H22b,H22c), C9(H9a,H9b,H9c)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 36 electrons were 
found in a volume of 326\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 1[H2O] per Formula Unit 
which account for 40 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;