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_7134021
_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_formula_moiety         'C30 H24 N6 Zn1, 2(Cl1 O4)'
_chemical_formula_sum            'C30 H24 Cl2 N6 O10 Zn'
_chemical_formula_weight         764.82
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-07-09
_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                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.5944(9)
_cell_length_b                   10.5944(9)
_cell_length_c                   16.2218(14)
_cell_measurement_reflns_used    1698
_cell_measurement_temperature    400.00(10)
_cell_measurement_theta_max      30.0570
_cell_measurement_theta_min      2.1960
_cell_volume                     1576.8(2)
_computing_cell_refinement       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection
'PROGRAM:BIS V6.2.16/2021-10-22 && APEX4 2021.4-0                                '
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_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      400.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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   -115.72  16.28   1.00    2.00    --  -15.82 -59.25  20.08  132
  2  \w   -115.72  16.28   1.00    2.00    --  -15.82 -59.25 -84.92  132
  3  \f     19.79 163.79   1.00    2.00  16.41 -15.82 -59.25    --   144
  4  \f    -10.56 141.44   1.00    2.00  75.04 -15.82  31.50    --   152
;
_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      0.0420879000
_diffrn_orient_matrix_UB_12      0.0701258000
_diffrn_orient_matrix_UB_13      0.0177394000
_diffrn_orient_matrix_UB_21      0.0173178000
_diffrn_orient_matrix_UB_22      0.0314080000
_diffrn_orient_matrix_UB_23      -0.0399515000
_diffrn_orient_matrix_UB_31      -0.0624577000
_diffrn_orient_matrix_UB_32      0.0082639000
_diffrn_orient_matrix_UB_33      0.0008962000
_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  0.1177
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18182
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         2.220
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.017
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear pinkish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         935
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0881
_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^)+(0.1866P)^2^+0.7139P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2690
_refine_ls_wR_factor_ref         0.3105
_reflns_Friedel_coverage         0.000
_reflns_number_gt                577
_reflns_number_total             935
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc06054g2.cif
_cod_data_source_block           ms_rh_znbpyclo4_400k_autored
_cod_depositor_comments
'Adding full bibliography for 7134019--7134021.cif.'
_cod_original_cell_volume        1576.8(3)
_cod_database_code               7134021
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O Zn Cl'
_shelx_estimated_absorpt_t_max   0.907
_shelx_estimated_absorpt_t_min   0.836
_reflns_odcompleteness_completeness 94.38
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.96
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C12(H12), C14(H14), C13(H13)
;
_shelx_res_checksum              27996
_shelx_hkl_checksum              98268
_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 1.983
_oxdiff_exptl_absorpt_empirical_full_min 0.556