A Nd6 molecular butterfly: a unique all-in-one material for SMM, MCE and maiden photosensitized opto-electronic device fabrication.
Das, Krishna Sundar; Saha, Sayan; Pal, Baishakhi; Adhikary, Amit; Moorthy, Shruti; Bala, Sukhen; Akhtar, Sohel; Ghose, Pradeepta Kumar; Singh, Saurabh Kumar; Ray, Partha Pratim; Mondal, Raju; Dalton transactions (Cambridge, England : 2003) 51 (2022) 1617–1633; doi:10.1039/d1dt02364k

data_7709134
_publ_section_title
;
 A Nd6 molecular butterfly: a unique all-in-one material for SMM, MCE and
 maiden photosensitized opto-electronic device fabrication.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1617
_journal_page_last               1633
_journal_paper_doi               10.1039/d1dt02364k
_journal_volume                  51
_journal_year                    2022
_chemical_formula_sum            'C83 H81 N41 Nd6 O39'
_chemical_formula_weight         3142.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2021-05-24 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.586(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.0768(12)
_cell_length_b                   17.7222(8)
_cell_length_c                   30.3551(15)
_cell_measurement_reflns_used    20243
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.561
_cell_measurement_theta_min      2.402
_cell_volume                     12929.0(11)
_computing_cell_refinement       'Bruker APEX-3'
_computing_data_collection       'Bruker APEX-3'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            77497
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.599
_diffrn_reflns_theta_min         2.403
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.453
_exptl_absorpt_correction_T_max  1.00000000
_exptl_absorpt_correction_T_min  0.78031115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS v.2.03 (Bruker, 2001), R(int)=0.1350 before correction'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             6152
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         8.084
_refine_diff_density_min         -2.667
_refine_diff_density_rms         0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.570
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         14915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.570
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_gt           0.0836
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2226
_refine_ls_wR_factor_ref         0.2582
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9525
_reflns_number_total             14915
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02364k2.cif
_cod_data_source_block           mo_RM020419_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7709134.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7709134
_shelx_estimated_absorpt_t_min   0.5818
_shelx_estimated_absorpt_t_max   0.7456
_shelxl_version_number           2013-4
_shelx_res_checksum              99356
_shelx_hkl_checksum              11473