Tailoring the dimensionality of metal complexes via ligand modifications.
Le Garff, Paul; Maria Losus, Renny; Chaudhary, Simran; Dobrzańska, Liliana; Acta crystallographica Section B, Structural science, crystal engineering and materials 80 (2024) –; doi:10.1107/S2052520623010260

data_2312383
_publ_section_title
;
 Tailoring the dimensionality of metal complexes via ligand modifications.
;
_journal_issue                   1
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_paper_doi               10.1107/S2052520623010260
_journal_volume                  80
_journal_year                    2024
_chemical_formula_sum            'C38 H48 Cu2 N14 O13'
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_space_group_name_Hall           '-C 2y'
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_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
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_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.974
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_diffrn_reflns_theta_max         76.596
_diffrn_reflns_theta_min         3.861
_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_correction_T_min  0.69137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
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_refine_diff_density_rms         0.069
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2131
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0528P)^2^+2.6293P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1012
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1931
_reflns_number_total             2131
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yv5014sup1.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2312383
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.610
_shelx_estimated_absorpt_t_max   0.928
_shelx_res_checksum              48479
_shelx_hkl_checksum              73471
_cod_database_fobs_code 2312383