Selective recognition of Fe3+ and CrO42- ions using Zn(II) metallacycle and Cd(II) coordination polymer and their heterogeneous catalytic application
Kumar, Girijesh; Rani, Pooja; Sharma, Anjali; Husain, Ahmad; Kumar, Gulshan; Kaur, Harpreet; Bhasin, K.k; CrystEngComm  (2019) –; doi:10.1039/C9CE01357A

data_7234881
_publ_section_title
;
 Selective recognition of Fe3+ and CrO42- ions using Zn(II) metallacycle
 and Cd(II) coordination polymer and their heterogeneous catalytic
 application
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE01357A
_journal_year                    2019
_chemical_formula_moiety         'C42 H42 Cd N10 O6, N2 O6'
_chemical_formula_sum            'C42 H42 Cd N12 O12'
_chemical_formula_weight         1019.27
_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_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2019-10-07
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.10.03 svn.r3662 for OlexSys, GUI svn.r5948)
;
_audit_update_record
;
2019-10-23 deposited with the CCDC.    2019-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.771(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.1917(3)
_cell_length_b                   18.4359(5)
_cell_length_c                   11.7353(3)
_cell_measurement_reflns_used    6550
_cell_measurement_temperature    298
_cell_measurement_theta_max      21.8780
_cell_measurement_theta_min      3.3470
_cell_volume                     2193.81(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS n/a (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.934
_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    -43.00 -14.00   0.50   16.27    --   -9.79 -54.00 -52.00   58
  2  \w     13.00  50.00   0.50   16.27    --   -9.79  54.00  91.00   74
  3  \w      9.00  34.00   0.50   16.27    --   10.07  54.00  91.00   50
  4  \w    -37.00 -12.00   0.50   16.27    --   10.07 -54.00 -52.00   50
  5  \w    -22.00  61.00   0.50   16.27    --   -9.79  19.00   0.00  166
  6  \w     -8.00  73.00   0.50   16.27    --   10.07  57.00 -90.00  162
  7  \w     -6.00  50.00   0.50   16.27    --   10.07  57.00 120.00  112
  8  \w      3.00  52.00   0.50   16.27    --   10.07-125.00  90.00   98
  9  \w      4.00  58.00   0.50   16.27    --   10.07-125.00 -30.00  108
 10  \w    -53.00   5.00   0.50   16.27    --   10.07 -19.00-180.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0202299000
_diffrn_orient_matrix_UB_12      -0.0234479000
_diffrn_orient_matrix_UB_13      0.0428711000
_diffrn_orient_matrix_UB_21      0.0668157000
_diffrn_orient_matrix_UB_22      -0.0088389000
_diffrn_orient_matrix_UB_23      0.0170216000
_diffrn_orient_matrix_UB_31      0.0039829000
_diffrn_orient_matrix_UB_32      0.0291982000
_diffrn_orient_matrix_UB_33      0.0395617000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0829
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20048
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.416
_diffrn_reflns_theta_min         3.356
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0347P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0969
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2684
_reflns_number_total             4669
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01357a2.cif
_cod_data_source_block           2
_cod_database_code               7234881
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Cd C H N O '
_shelx_estimated_absorpt_t_max   0.945
_shelx_estimated_absorpt_t_min   0.919
_reflns_odcompleteness_completeness 99.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3A), C5(H5), C8(H8), C9(H9), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_shelx_res_checksum              71787
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.128
_oxdiff_exptl_absorpt_empirical_full_min 0.830