Harnessing thermal waste with a poling-free molecular pyroelectric zinc(II) complex.
Haldar, Rajashi; Naskar, Sudip; Jana, Bapan; Mandal, Dipankar; Shanmugam, Maheswaran; Chemical communications (Cambridge, England) 61 (2024) 318–321; doi:10.1039/d4cc06054g

data_7134019
_publ_section_title
;
 Harnessing thermal waste with a poling-free molecular pyroelectric
 zinc(II) complex.
;
_journal_issue                   2
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              318
_journal_page_last               321
_journal_paper_doi               10.1039/d4cc06054g
_journal_volume                  61
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C30 H24 N6 Zn, 2(Cl O4)'
_chemical_formula_sum            'C30 H24 Cl2 N6 O8 Zn'
_chemical_formula_weight         732.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-08-07
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2024-08-07 deposited with the CCDC.	2024-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.642(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.9073(8)
_cell_length_b                   14.4467(4)
_cell_length_c                   21.7890(7)
_cell_measurement_reflns_used    17300
_cell_measurement_temperature    300.00(10)
_cell_measurement_theta_max      20.2100
_cell_measurement_theta_min      1.7050
_cell_volume                     6554.1(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \f   -349.73  10.27   1.00    2.00  21.10 -20.73 -31.50    --   360
  2  \w    -76.23   6.77   1.00    2.00    --  -20.73  89.85-137.66   83
  3  \w    -76.23   6.77   1.00    2.00    --  -20.73  89.85  69.33   83
  4  \w   -123.75  17.25   1.00    2.00    --  -20.73 -59.25 -33.92  141
  5  \w   -123.75  17.25   1.00    2.00    --  -20.73 -59.25 173.08  141
  6  \w    -76.23   6.77   1.00    2.00    --  -20.73  89.85 -32.66   83
  7  \w   -123.75  17.25   1.00    2.00    --  -20.73 -59.25  20.08  141
  8  \w    -76.23   6.77   1.00    2.00    --  -20.73  89.85  18.34   83
  9  \w    -76.23   6.77   1.00    2.00    --  -20.73  89.85 171.34   83
 10  \f    -10.27 349.73   1.00    2.00  70.13 -20.73  31.50    --   360
 11  \w   -123.75  17.25   1.00    2.00    --  -20.73 -59.25 -84.92  141
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0029244000
_diffrn_orient_matrix_UB_12      -0.0128874000
_diffrn_orient_matrix_UB_13      -0.0325654000
_diffrn_orient_matrix_UB_21      0.0057994000
_diffrn_orient_matrix_UB_22      -0.0468675000
_diffrn_orient_matrix_UB_23      0.0105385000
_diffrn_orient_matrix_UB_31      -0.0334413000
_diffrn_orient_matrix_UB_32      -0.0069607000
_diffrn_orient_matrix_UB_33      -0.0105464000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0957
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            103786
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.716
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light pink'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       block
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.098
_refine_diff_density_max         1.344
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details
;
 Flack x determined using 2917 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     844
_refine_ls_number_reflns         11534
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0833
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1874P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2264
_refine_ls_wR_factor_ref         0.2631
_reflns_Friedel_coverage         0.917
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                8062
_reflns_number_total             11534
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc06054g2.cif
_cod_data_source_block           ms_rh_sc_znbpy_clo4_rt_autored
_cod_depositor_comments
'Adding full bibliography for 7134019--7134021.cif.'
_cod_database_code               7134019
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O Zn Cl'
_shelx_estimated_absorpt_t_max   0.911
_shelx_estimated_absorpt_t_min   0.842
_reflns_odcompleteness_completeness 94.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.63
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C36-C35
 1.5 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
: with sigma of 0.001 and sigma for terminal atoms of 0.002
: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(O11D)=Sof(O12D)=Sof(O13D)=Sof(O14D)=1-FVAR(1)
 Sof(O11)=Sof(O12)=Sof(O13)=Sof(O14)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C11(H11), C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23), C27(H27), C28(H28), C29(H29), C30(H30),
  C31(H31), C32(H32), C33(H33), C34(H34), C37(H37), C38(H38), C39(H39),
 C40(H40), C11A(H11A), C12A(H12A), C13A(H13A), C14A(H14A), C17A(H17A),
 C18A(H18A), C19A(H19A), C20A(H20A), C21A(H21A), C22A(H22A), C23A(H23A),
 C24A(H24A), C27A(H27A), C28A(H28A), C29A(H29A), C30A(H30A), C31A(H31A),
 C32A(H32A), C33A(H33A), C34A(H34A), C37A(H37A), C38A(H38A), C39A(H39A),
 C40A(H40A)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              5742
_shelx_hkl_checksum              23081
_shelx_fab_checksum              8182
_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 1.967
_oxdiff_exptl_absorpt_empirical_full_min 0.654