A first principles study of the electronic structure and optical response of heterobimetallic M-dicyanoaurate-based coordination polymers (M = Mn, Co, Ni, Zn and Cd).
Mojica, R.; Vázquez, M C; Torres, A. E.; Avila, Y.; Borja-Urby, R; Rodríguez-Hernández, J; Reguera, E.; Physical chemistry chemical physics : PCCP 26 (2024) 20576–20584; doi:10.1039/d4cp01714e

data_7248990
_publ_section_title
;
 A first principles study of the electronic structure and optical response
 of heterobimetallic M-dicyanoaurate-based coordination polymers (M = Mn,
 Co, Ni, Zn and Cd).
;
_journal_issue                   30
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              20576
_journal_page_last               20584
_journal_paper_doi               10.1039/d4cp01714e
_journal_volume                  26
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C20 H20 Cu2 I2 N2 O2'
_chemical_formula_sum            'C20 H20 Cu2 I2 N2 O2'
_chemical_formula_weight         701.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'I 2y'
_space_group_name_H-M_alt        'I 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2jgwrn
_audit_creation_date             2024-03-04
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-03-06 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.923(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6998(4)
_cell_length_b                   13.2495(5)
_cell_length_c                   18.6513(8)
_cell_measurement_reflns_used    4400
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      72.4200
_cell_measurement_theta_min      4.0880
_cell_volume                     2123.88(16)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_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     -1.00  24.00   0.50    0.05    --    0.00  35.00 129.00   50
  2  \w     -7.00 119.00   0.50    0.05    --   37.11  35.00 129.00  252
  3  \w     74.00 159.00   0.50    0.05    --  109.24  35.00 129.00  170
  4  \w     33.00  74.00   0.50    0.05    --  109.24 -61.00  90.00   82
  5  \w     29.00  54.00   0.50    0.05    --  109.24 -45.00  30.00   50
  6  \w     29.00  54.00   0.50    0.05    --  109.24 -45.00   0.00   50
  7  \w     37.00  72.00   0.50    0.05    --  109.24 -61.00 -30.00   70
  8  \w     28.00  54.00   0.50    0.05    --  109.24 -45.00 -60.00   52
  9  \w     28.00  53.00   0.50    0.05    --  109.24 -45.00 -90.00   50
 10  \w     41.00  74.00   0.50    0.05    --  109.24 -61.00-180.00   66
 11  \w     29.00  54.00   0.50    0.05    --  109.24 -45.00-180.00   50
 12  \w    -32.00  16.00   0.50    0.05    --   37.11 -35.00 -27.00   96
 13  \w     94.00 177.00   0.50    0.05    --  109.24 112.00   0.00  166
 14  \w      5.00  43.00   0.50    0.05    --  -37.11  38.00-120.00   76
 15  \w     13.00  39.00   0.50    0.05    --  -37.11  19.00-180.00   52
 16  \w    136.00 178.00   0.50    0.05    --  109.24 112.00  30.00   84
 17  \w    107.00 133.00   0.50    0.05    --  109.24 112.00  30.00   52
 18  \w    -39.00  -4.00   0.50    0.05    --  -37.11  38.00-120.00   70
 19  \w    -68.00 -31.00   0.50    0.05    -- -104.50  61.00 -90.00   74
 20  \w    -68.00 -43.00   0.50    0.05    -- -104.50  61.00-150.00   50
 21  \w    -62.00 -31.00   0.50    0.05    -- -104.50  61.00   0.00   62
 22  \w    -62.00 -33.00   0.50    0.05    -- -104.50  61.00  30.00   58
 23  \w    -68.00 -35.00   0.50    0.05    -- -104.50  61.00  90.00   66
 24  \w    -57.00 -32.00   0.50    0.05    -- -104.50  61.00 120.00   50
 25  \w   -100.00 -40.00   0.50    0.05    -- -104.50  77.00 150.00  120
 26  \w    -90.00 -62.00   0.50    0.05    -- -104.50 -35.00 -27.00   56
 27  \w    -72.00 -28.00   0.50    0.05    -- -104.50 112.00 150.00   88
 28  \w    -82.00 -57.00   0.50    0.05    --  -37.11 -35.00 -27.00   50
 29  \w   -100.00 -15.00   0.50    0.05    --  -37.11 125.00-150.00  170
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0549515000
_diffrn_orient_matrix_UB_12      -0.0327347000
_diffrn_orient_matrix_UB_13      -0.0711297000
_diffrn_orient_matrix_UB_21      -0.1639914000
_diffrn_orient_matrix_UB_22      -0.0407744000
_diffrn_orient_matrix_UB_23      -0.0283966000
_diffrn_orient_matrix_UB_31      -0.0470155000
_diffrn_orient_matrix_UB_32      0.1038678000
_diffrn_orient_matrix_UB_33      -0.0335415000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5251
_diffrn_reflns_point_group_measured_fraction_full 0.683
_diffrn_reflns_point_group_measured_fraction_max 0.683
_diffrn_reflns_theta_full        67.064
_diffrn_reflns_theta_max         67.064
_diffrn_reflns_theta_min         4.110
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    25.445
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    2.193
_exptl_crystal_description       plate
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.5
_refine_diff_density_max         1.509
_refine_diff_density_min         -1.370
_refine_diff_density_rms         0.182
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.001(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2587
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0704P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0883
_reflns_Friedel_coverage         0.305
_reflns_Friedel_fraction_full    0.335
_reflns_Friedel_fraction_max     0.335
_reflns_number_gt                2519
_reflns_number_total             2587
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cp01714e16.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7248990--7248991.cif.'
_cod_database_code               7248990
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         'C H N O I Cu'
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C00E(H00E), C00N(H00N)
1.b Secondary CH2 refined with riding coordinates:
 C00J(H00A,H00B), C00L(H00I,H00J), C00M(H00K,H00L), C00R(H00M,H00P)
1.c Aromatic/amide H refined with riding coordinates:
 C008(H008), C009(H009), C00C(H00C), C00D(H00D), C00F(H00F), C00G(H00G),
 C00H(H00H), C00O(H00O), C00Q(H00Q), C00S(H00S)
;
_shelx_res_checksum              41814
_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 3.257
_oxdiff_exptl_absorpt_empirical_full_min 0.646