Structural diversity of dimethylgallium naphthalene-2,3-dicarboxylate/pyridine systems
Solka, Maksymilian; Terlecki, Michał; Justyniak, Iwona; Ziemkowska, Wanda; Prochowicz, Daniel; Lewinski, Janusz; Dalton Transactions  (2026) –; doi:10.1039/D6DT00374E

data_7720863
_publ_section_title
;
 Structural diversity of dimethylgallium
 naphthalene-2,3-dicarboxylate/pyridine systems.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7709
_journal_page_last               7717
_journal_paper_doi               10.1039/d6dt00374e
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C56 H56 Ga4 N4 O8'
_chemical_formula_sum            'C56 H56 Ga4 N4 O8'
_chemical_formula_weight         1191.92
_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_date             2025-12-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2026-02-11 deposited with the CCDC.	2026-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.2370(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.8661(3)
_cell_length_b                   13.2599(2)
_cell_length_c                   21.6552(2)
_cell_measurement_reflns_used    29985
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.0310
_cell_measurement_theta_min      2.7100
_cell_volume                     5402.52(13)
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.952
_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    -43.00   9.36   0.77   65.00    --  -19.62 -77.00 -60.00   68
  2  \w    -43.00   9.36   0.77   65.00    --  -19.62 -77.00-180.00   68
  3  \w    -46.00  44.09   0.77   65.00    --   22.59 -57.00   0.00  117
  4  \w     -3.00  95.56   0.77   65.00    --   22.59  37.00 150.00  128
  5  \w      1.00  91.86   0.77   65.00    --   22.59  57.00 -60.00  118
  6  \w    -50.00  95.53   0.77   65.00    --   22.59   0.00 -90.00  189
  7  \w    -15.00  64.31   0.77   65.00    --   22.59 -99.00 150.00  103
  8  \w    -50.00  20.84   0.77   65.00    --  -19.62  77.00-120.00   92
  9  \w    -43.00   9.36   0.77   65.00    --  -19.62 -77.00 120.00   68
 10  \w    -43.00   9.36   0.77   65.00    --  -19.62 -77.00   0.00   68
 11  \w    -50.00  20.84   0.77   65.00    --  -19.62  77.00  90.00   92
 12  \w     -3.00  95.56   0.77   65.00    --   22.59  37.00  30.00  128
 13  \w     37.00  98.60   0.77   65.00    --   22.59-178.00  30.00   80
 14  \w    -15.00  28.89   0.77   65.00    --   22.59 -99.00   0.00   57
 15  \w    -46.00  44.09   0.77   65.00    --   22.59 -57.00-150.00  117
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0261496000
_diffrn_orient_matrix_UB_12      0.0241564000
_diffrn_orient_matrix_UB_13      -0.0200482000
_diffrn_orient_matrix_UB_21      -0.0265217000
_diffrn_orient_matrix_UB_22      -0.0138377000
_diffrn_orient_matrix_UB_23      0.0199776000
_diffrn_orient_matrix_UB_31      0.0058102000
_diffrn_orient_matrix_UB_32      0.0456909000
_diffrn_orient_matrix_UB_33      0.0166551000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            64560
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.118
_diffrn_reflns_theta_min         2.138
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.030
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.803
_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            clorless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       square-shaped
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.164
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         7581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0407P)^2^+10.9009P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0925
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6559
_reflns_number_total             7581
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00374e2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7720862--7720867.cif.'
_cod_original_cell_volume        5402.51(13)
_cod_database_code               7720863
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C40 H40 Ga4 O4 N4'
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C17(H17), C18(H18),
 C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C)
;
_shelx_res_checksum              88746
_shelx_hkl_checksum              23182
_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 1.349
_oxdiff_exptl_absorpt_empirical_full_min 0.785