Functionalized Adamantane Tectons Used in the Design of Mixed-Ligand Copper(II) 1,2,4-Triazolyl/Carboxylate Metal-Organic Frameworks
Ganna A. Senchyk; Andrey B. Lysenko; Harald Krautscheid; Eduard B. Rusanov; Alexander N. Chernega; Karl W. Krämer; Shi-Xia Liu; Silvio Decurtins; Konstantin V. Domasevitch; Inorganic Chemistry 52 (2013) 863–872; doi:10.1021/ic3020157

data_4333580
_publ_contact_author
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        Konstantin V. Domasevitch
        Inorganic Chemistry Department
        Kiev Shevchenko University
        Volodimirska Str. 64
        01033 Kiev
        Ukraine
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_publ_contact_author_email       dk@univ.kiev.ua
_publ_contact_author_fax         +380(44)296-2467
_publ_section_title
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 Functionalized Adamantane Tectons Used in the Design of Mixed-Ligand
 Copper(II) 1,2,4-Triazolyl/Carboxylate Metal-Organic Frameworks
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              863
_journal_page_last               872
_journal_paper_doi               10.1021/ic3020157
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C56 H74 Cu4 N12 O23'
_chemical_formula_weight         1537.43
_chemical_name_systematic
;
Bis(\m~3~-hydroxido)-bis(1-Carboxy-3,5,7-
adamantanetricarboxylato)-1,3-bi(1,2,4-triazol-4-yl)adamantane 
diaquatetracopper(II) Trihydrate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_gamma                109.364(2)
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_cell_length_c                   23.4951(9)
_cell_measurement_reflns_used    28483
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      1.76
_cell_volume                     2993.98(19)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0485
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28483
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.496
_exptl_absorpt_correction_T_max  0.9156
_exptl_absorpt_correction_T_min  0.7541
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green-blue
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_description       prism
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.20
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_refine_diff_density_max         1.072
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     855
_refine_ls_number_reflns         12182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1197
_reflns_number_gt                8073
_reflns_number_total             12182
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3020157_si_002_1.cif
_cod_data_source_block           (2)
_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 
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_cod_original_cell_volume        2993.97(18)
_cod_database_code               4333580