The Electronic Properties of Cadmium Naphthalene Diimide Coordination Complex
Hussain, Wajid; Khan, Maroof Ahmad; Li, Zhongkui; Iqbal, Muhammad Javed; Ilyas, Mubashar; Li, Hui; Molecules 28 (2023) 3709–; doi:10.3390/molecules28093709

data_1569085
_publ_section_title
;
 The Electronic Properties of Cadmium Naphthalene Diimide Coordination
 Complex
;
_journal_issue                   9
_journal_name_full               Molecules
_journal_page_first              3709
_journal_paper_doi               10.3390/molecules28093709
_journal_volume                  28
_journal_year                    2023
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C40 H30 Cd N4 O18, O'
_chemical_formula_sum            'C40 H30 Cd N4 O19'
_chemical_formula_weight         983.08
_chemical_name_systematic        ndi-cd-water
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-04-02
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.891(2)
_cell_length_b                   7.3061(7)
_cell_length_c                   11.7772(11)
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.380
_cell_measurement_theta_min      2.381
_cell_volume                     2141.8(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21339
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.380
_diffrn_reflns_theta_min         1.729
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6331
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
;
 Flack x determined using 1534 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(7)
_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     304
_refine_ls_number_reflns         3935
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0305
_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^)+(0.0462P)^2^+1.4030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0822
_reflns_Friedel_coverage         0.728
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3748
_reflns_number_total             3935
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1_a.cif
_cod_data_source_block           1_a
_cod_original_cell_volume        2141.7(3)
_cod_database_code               1569085
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.891
_shelx_estimated_absorpt_t_min   0.866
_olex2_refinement_description
;
1. Others
 Fixed Sof: O2(0.5) H2A(0.5) H2B(0.5) O5(0.5) H5A(0.5) H5B(0.5)
2.a Rotating group:
 O2(H2A,H2B), O5(H5A,H5B)
2.b Ternary CH refined with riding coordinates:
 C8(H8), C2(H2)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C21(H21), C7(H7), C19(H19)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C9(H9A,H9B,H9C)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 64 electrons were 
found in a volume of 276\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
3.2[H2O] per Asymmetric Unit 
which account for 64 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              2805
_shelx_hkl_checksum              29427
_shelx_fab_checksum              86266
_olex2_submission_special_instructions 'No special instructions were received'