Slight ligand modifications within multitopic linear hydroxamates promotes connectivity differences in Cu(ii) 1-D coordination polymers
Fugu, Mohammed B.; Coley, Joe; Dickinson, Isabella F.; Orton, James B.; Klooster, Wim; Gleeson, M. Paul; Jones, Leigh F.; CrystEngComm 23 (2021) 5531–5539; doi:10.1039/D1CE00807B

data_7243263
_publ_section_title
;
 Slight ligand modifications within multitopic linear hydroxamates
 promotes connectivity differences in Cu(ii) 1-D coordination polymers
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              5531
_journal_page_last               5539
_journal_paper_doi               10.1039/D1CE00807B
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C28 H26 N4 O6 Cu (C2 H8 O2)'
_chemical_formula_sum            'C30 H34 Cu N4 O8'
_chemical_formula_weight         642.15
_chemical_name_common            '[Cu]n-2'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-12 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.8870(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.61560(10)
_cell_length_b                   11.31420(10)
_cell_length_c                   14.8436(2)
_cell_measurement_reflns_used    11113
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      70.1450
_cell_measurement_theta_min      2.9830
_cell_volume                     1420.89(3)
_computing_cell_refinement       'crysalispro 1.171.40.18b (rigaku od, 2018)'
_computing_data_collection       'crysalispro 1.171.40.18b (rigaku od, 2018)'
_computing_data_reduction        'crysalispro 1.171.40.18b (rigaku od, 2018)'
_computing_molecular_graphics
'ORTEX - P. McArdle, J.Appl.Cryst.,1995,28,65-65.'
_computing_publication_material
'Oscail - P. McArdle, J.Appl.Cryst.,2017,50,320-326.'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'xtalab afc11 (rcd3): quarter-chi single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0114
_diffrn_reflns_Laue_measured_fraction_full 0.997
_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       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12946
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.279
_diffrn_source                   'rotating-anode x-ray tube'
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
; 
crysalispro 1.171.40.18b (rigaku oxford diffraction, 2018) 
numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
empirical absorption correction using spherical harmonics, 
 implemented in scale3 abspack scaling algorithm. 
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             670
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0876P)^2^+1.3725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1406
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2520
_reflns_number_total             2598
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00807b2.cif
_cod_data_source_block           bfm3d
_cod_depositor_comments
'Adding full bibliography for 7243262--7243263.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7243263
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.760
_shelx_estimated_absorpt_t_max   0.960
_shelx_res_checksum              24291
_shelx_hkl_checksum              32841