1,2,4-Triazole functionalized adamantanes: a new library of polydentate tectons for designing structures of coordination polymers.
Senchyk, Ganna A.; Lysenko, Andrey B.; Boldog, Ishtvan; Rusanov, Eduard B.; Chernega, Alexander N.; Krautscheid, Harald; Domasevitch, Konstantin V.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 8675–8689; doi:10.1039/c2dt30362k

data_7019423
_publ_section_title
;
 1,2,4-Triazole functionalized adamantanes: a new library of polydentate
 tectons for designing structures of coordination polymers.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8675
_journal_page_last               8689
_journal_paper_doi               10.1039/c2dt30362k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C48 H65 Cu6 N27 O25 S5, 26(H2 O)'
_chemical_formula_sum            'C48 H117 Cu6 N27 O51 S5'
_chemical_formula_weight         2430.23
_chemical_name_common
;
tris-(1,3,5-tri(1,2,4-triazol-4-yl)-adamantane)-di(mu3-
hydroxido)-pentasulfato triaqua hexacopper(ii) Hexacosahydrate
;
_chemical_name_systematic
;
tris-[1,3,5-tri(1,2,4-triazol-4-yl)-adamantane]-
di(mu3-hydroxido)-pentasulfato triaqua hexacopper(II)
Hexacosahydrate
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.357(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.1357(13)
_cell_length_b                   22.2267(4)
_cell_length_c                   27.8475(11)
_cell_measurement_reflns_used    59257
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      5.10
_cell_volume                     20573.2(17)
_computing_cell_refinement       'SAINT-NT (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SAINT-NT (Bruker, 1999)'
_computing_molecular_graphics    'Diamond 2.1e (Brandenburg, 1999)'
_computing_publication_material  'WinGX 1.70.01 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEXII area-detector diffractometer'
_diffrn_measurement_method       '\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  0.0862
_diffrn_reflns_av_sigmaI/netI    0.2303
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            59257
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         5.10
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.421
_exptl_absorpt_correction_T_max  0.7740
_exptl_absorpt_correction_T_min  0.7088
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             10048
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
;
_refine_diff_density_max         1.426
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.792
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1102
_refine_ls_number_reflns         22268
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      0.798
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0739P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1571
_reflns_number_gt                10206
_reflns_number_total             22268
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30362k.txt
_cod_data_source_block           (6)
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7019423