Effect of the flexible chain length of a dimetal subunit on the formation of 1D coordination polymers to molecular rectangles
Gogia, Alisha; Khullar, Sadhika; Chanda, Alokananda; Mandal, Sanjay K.; Dalton Transactions  (2022) –; doi:10.1039/D2DT02850F

data_7711734
_publ_section_title
;
 Effect of the flexible chain length of a dimetal subunit on the formation
 of 1D coordination polymers to molecular rectangles
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02850F
_journal_year                    2022
_chemical_formula_moiety         'C34 H34 Cl2 Cu2 N6 O13, C2 H6 O, H2 O'
_chemical_formula_sum            'C36 H42 Cl2 Cu2 N6 O15'
_chemical_formula_weight         996.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_update_record
;
2021-11-05 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                104.148(5)
_cell_angle_beta                 92.767(5)
_cell_angle_gamma                104.970(5)
_cell_formula_units_Z            2
_cell_length_a                   8.3591(18)
_cell_length_b                   14.062(3)
_cell_length_c                   17.681(3)
_cell_measurement_reflns_used    1329
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      22.6252
_cell_measurement_theta_min      1.7792
_cell_volume                     1933.1(7)
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_collection       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28772
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         1.20
_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Fine Focus'
_exptl_absorpt_coefficient_mu    1.320
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.924
_refine_diff_density_min         -1.111
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    71
_refine_ls_number_parameters     543
_refine_ls_number_reflns         6829
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0744P)^2^+0.4009P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                5469
_reflns_number_total             6829
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02850f2.cif
_cod_data_source_block           2
_cod_database_code               7711734
_shelx_res_checksum              78255
_shelx_hkl_checksum              12184