Construction of two Zn(ii)/Cd(ii) multifunctional coordination polymers with mixed ligands for catalytic and sensing properties
Xue, Li-Ping; Li, Zhao-Hao; Zhang, Ting; Cui, Jia-Jia; Gao, Yue; Yao, Jia-Xin; New Journal of Chemistry 42 (2018) 14203–; doi:10.1039/C8NJ02055H

data_7057577
_publ_section_title
;
 Construction of two Zn(ii)/Cd(ii) multifunctional coordination polymers
 with mixed ligands for catalytic and sensing properties
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14203
_journal_paper_doi               10.1039/C8NJ02055H
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C23 H21.68 Cd N4 O8 S, H2 O'
_chemical_formula_sum            'C23 H24 Cd N4 O9 S'
_chemical_formula_weight         644.92
_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     dual
_audit_creation_date             2017-11-27
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-01-04 deposited with the CCDC.
2018-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.413(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7826(5)
_cell_length_b                   20.2974(11)
_cell_length_c                   13.2462(8)
_cell_measurement_reflns_used    4034
_cell_measurement_temperature    289.1(2)
_cell_measurement_theta_max      25.8850
_cell_measurement_theta_min      3.6490
_cell_volume                     2627.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      289.1(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1169
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.982
_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     35.00  86.00   1.00   50.00    --   13.55 178.00-120.00   51
  2  \w    -56.00  83.00   1.00   50.00    --   13.55   0.00  30.00  139
  3  \w    -56.00  27.00   1.00   50.00    --   13.55 -38.00  30.00   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0238667000
_diffrn_orient_matrix_UB_12      0.0171633000
_diffrn_orient_matrix_UB_13      0.0424280000
_diffrn_orient_matrix_UB_21      -0.0654000000
_diffrn_orient_matrix_UB_22      -0.0146308000
_diffrn_orient_matrix_UB_23      -0.0080222000
_diffrn_orient_matrix_UB_31      0.0204767000
_diffrn_orient_matrix_UB_32      -0.0266874000
_diffrn_orient_matrix_UB_33      0.0317620000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.1003
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14188
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         3.319
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
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    1.630
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.784
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         4813
_refine_ls_number_restraints     400
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.0828
_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^)+(0.0610P)^2^+21.2250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2049
_refine_ls_wR_factor_ref         0.2172
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3330
_reflns_number_total             4813
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj02055h2.cif
_cod_data_source_block           201741b38
_cod_depositor_comments
'Adding full bibliography for 7057576--7057577.cif.'
_cod_database_code               7057577
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.773
_shelx_estimated_absorpt_t_min   0.747
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.66
_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, All O(H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C21A) \\sim Ueq, Uanis(N4A) \\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C21) = Uanis(C21A)
Uanis(N4A) = Uanis(N4)
Uanis(C7A) = Uanis(C7)
4. Others
 Sof(N4A)=Sof(C21A)=Sof(H21C)=Sof(H21D)=Sof(C22A)=Sof(H22C)=1-FVAR(1)
 Sof(N4)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22A)=Sof(H22B)=FVAR(1)
 Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=1-FVAR(2)
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(2)
5.a Free rotating group:
 O7(H3W,H4W)
5.b Rotating group:
 O6(H1W,H2W)
5.c Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C21(H21A,H21B), C21A(H21C,H21D), C22(H22A,H22B)
5.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C9(H9), C11(H11), C12(H12), C16(H16), C17(H17), C19(H19),
 C20(H20), C22A(H22C)
5.e Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C7A(H7AA,H7AB,H7AC)
;
_shelx_res_checksum              19587