Deciphering the anisotropic energy harvesting responses of an above room temperature molecular ferroelectric copper(II) complex single crystal.
Haldar, Rajashi; Kumar, Ajay; Mandal, Dipankar; Shanmugam, Maheswaran; Materials horizons 11 (2024) 454–459; doi:10.1039/d3mh01336g

data_1570270
_publ_section_title
;
 Deciphering the anisotropic energy harvesting responses of an above room
 temperature molecular ferroelectric copper(II) complex single crystal.
;
_journal_issue                   2
_journal_name_full               'Materials horizons'
_journal_page_first              454
_journal_page_last               459
_journal_paper_doi               10.1039/d3mh01336g
_journal_volume                  11
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C38 H38 Cu2 N6 O5, 2(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C38 H42 Cl2 Cu2 N6 O15'
_chemical_formula_weight         1020.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-07-24
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2023-07-25 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.650(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.4947(2)
_cell_length_b                   15.7979(3)
_cell_length_c                   14.4936(3)
_cell_measurement_reflns_used    10764
_cell_measurement_temperature    300.00(10)
_cell_measurement_theta_max      22.6430
_cell_measurement_theta_min      1.9120
_cell_volume                     2169.58(8)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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    -70.01 161.99   1.00    2.00  13.01 -15.82 -31.50    --   232
  2  \w   -115.72  16.28   1.00    2.00    --  -15.82 -59.25  71.08  132
  3  \w   -115.72  16.28   1.00    2.00    --  -15.82 -59.25 173.08  132
  4  \w    -60.47  -0.47   1.00    2.00    --   -7.91  94.56 -34.84   60
  5  \f   -154.56  37.44   1.00    2.00  75.04 -15.82  31.50    --   192
;
_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      -0.0222051000
_diffrn_orient_matrix_UB_12      -0.0290485000
_diffrn_orient_matrix_UB_13      0.0334627000
_diffrn_orient_matrix_UB_21      -0.0441214000
_diffrn_orient_matrix_UB_22      -0.0204406000
_diffrn_orient_matrix_UB_23      -0.0344592000
_diffrn_orient_matrix_UB_31      0.0563066000
_diffrn_orient_matrix_UB_32      -0.0274542000
_diffrn_orient_matrix_UB_33      -0.0097414000
_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  0.0500
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            36696
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.909
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73841
_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            'dark blue'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.241
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
;
 Flack x determined using 2934 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         7648
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0493P)^2^+0.8654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0955
_reflns_Friedel_coverage         0.924
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                6869
_reflns_number_total             7648
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3mh01336g2.cif
_cod_data_source_block           ms_rh_cu2_rt_autored
_cod_depositor_comments
'Adding full bibliography for 1570270--1570271.cif.'
_cod_database_code               1570270
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O Cu Cl'
_reflns_odcompleteness_completeness 90.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.20
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O2S(H2SA,H2SB), O1S(H1SA,H1SB)
2.b Rotating group:
 O13(H13C,H13D)
2.c Ternary CH refined with riding coordinates:
 C12(H12), C31(H31)
2.d Secondary CH2 refined with riding coordinates:
 N31(H31A,H31B), N11(H11A,H11B), C13(H13A,H13B), C32(H32A,H32B)
2.e Aromatic/amide H refined with riding coordinates:
 C39(H39), C34(H34), C48(H48), C20(H20), C29(H29), C38(H38), C15(H15),
 C17(H17), C35(H35), C42(H42), C19(H19), C23(H23), C40(H40), C47(H47), C37(H37),
  C26(H26), C16(H16), C28(H28), C27(H27), C18(H18), C41(H41), C21(H21),
 C22(H22), C46(H46), C36(H36), C45(H45)
;
_shelx_res_checksum              5492
_shelx_hkl_checksum              23816
_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 1.396
_oxdiff_exptl_absorpt_empirical_full_min 0.733