Anion-dependent thermo-responsive supramolecular superstructures of Cu(ii) macrocycles.
Naskar, Sourenjit; Jana, Barun; Ghosh, Pradyut; Dalton transactions (Cambridge, England : 2003) 47 (2018) 5734–5742; doi:10.1039/c8dt00683k

data_7045920
_publ_section_title
;
 Anion-dependent thermo-responsive supramolecular superstructures of
 Cu(ii) macrocycles.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5734
_journal_page_last               5742
_journal_paper_doi               10.1039/c8dt00683k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C31 H37 Cl2 Cu N13 O15'
_chemical_formula_weight         966.18
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           Triclinic'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-11-26 deposited with the CCDC.
2018-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                105.835(2)
_cell_angle_beta                 101.818(2)
_cell_angle_gamma                97.050(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5428(11)
_cell_length_b                   14.4035(16)
_cell_length_c                   16.5243(18)
_cell_measurement_reflns_used    4338
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.21
_cell_measurement_theta_min      2.22
_cell_volume                     2099.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'mercury v3.6'
_computing_publication_material  'ORTEP 3v2'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19917
_diffrn_reflns_theta_full        22.31
_diffrn_reflns_theta_max         22.31
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             994
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         5338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                4179
_reflns_number_total             5338
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt00683k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7045918--7045923.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7045920