Interplay of Isomorphs and Polymorphs of Amidino-Copper(II) Complexes with Different Halides
Yamba, Zaina; Peoble, Anna; Novikov, Egor; Castañeda, Raúl; Timofeeva, Tatiana; Crystals 14 (2024) 319–; doi:10.3390/cryst14040319

data_1571382
_publ_section_title
;
 Interplay of Isomorphs and Polymorphs of Amidino-Copper(II) Complexes
 with Different Halides
;
_journal_issue                   4
_journal_name_full               Crystals
_journal_page_first              319
_journal_paper_doi               10.3390/cryst14040319
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C5 H6 Br2 Cu N4'
_chemical_formula_sum            'C5 H6 Br2 Cu N4'
_chemical_formula_weight         345.50
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-02-27
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9430(2)
_cell_length_b                   6.4316(2)
_cell_length_c                   15.2113(3)
_cell_measurement_reflns_used    2781
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.8810
_cell_measurement_theta_min      5.7130
_cell_volume                     874.92(4)
_computing_cell_refinement       'CrysAlisPro 1.171.43.71a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.71a 64-bit (release 17-04-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.71a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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     36.00 107.00   0.50    2.00    --  105.25-109.00 -41.00  142
  2  \w     33.00  75.00   0.50    2.00    --  105.25 -61.00   0.00   84
  3  \w     24.00 118.00   0.50    0.50    --   46.66  77.00-120.00  188
  4  \w    -41.00  26.00   0.50    0.50    --  -46.66  38.00-162.00  134
  5  \w    -30.00  29.00   0.50    0.50    --  -46.66  19.00-150.00  118
  6  \w    -30.00  29.00   0.50    0.50    --  -46.66  19.00 -30.00  118
  7  \w    -30.00  29.00   0.50    0.50    --  -46.66  19.00  60.00  118
  8  \w    -65.00 -30.00   0.50    2.00    -- -103.00  61.00 -30.00   70
  9  \w    -65.00 -30.00   0.50    2.00    -- -103.00  61.00   0.00   70
 10  \w    -65.00 -30.00   0.50    2.00    -- -103.00  61.00  60.00   70
 11  \w   -118.00 -47.00   0.50    0.50    --  -46.66 -77.00  90.00  142
 12  \w   -174.00 -90.00   0.50    2.00    -- -103.00 -38.00  42.00  168
 13  \w   -173.00 -82.00   0.50    2.00    -- -103.00-109.00 -41.00  182
 14  \w   -174.00 -79.00   0.50    2.00    -- -103.00 -88.00-148.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4491
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.970
_diffrn_reflns_theta_min         5.739
_exptl_absorpt_coefficient_mu    13.814
_exptl_absorpt_correction_T_max  0.75361
_exptl_absorpt_correction_T_min  0.73960
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.71a (Rigaku Oxford Diffraction, 2023)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.623
_exptl_crystal_description       sphere
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_crystal_size_rad          0.014
_refine_diff_density_max         3.220
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         903
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0562
_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^)+(0.1255P)^2^+0.7473P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1505
_reflns_Friedel_coverage         0.000
_reflns_number_gt                839
_reflns_number_total             903
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Crystals-CIFS.cif
_cod_data_source_block           7
_cod_database_code               1571382
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.874
_shelx_estimated_absorpt_t_min   0.545
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N2-H2 = N3-H3A = N3-H3B
 0.9 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C1(H1), C2(H2A)
;
_shelx_res_checksum              43076
_shelx_hkl_checksum              67203
_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
- Detector area scaling
;