1,3,5,7-Tetrakis(tetrazol-5-yl)-adamantane: the smallest tetrahedral tetrazole-functionalized ligand and its complexes formed by reaction with anhydrous M(ii)Cl2 (M = Mn, Cu, Zn, Cd).
Boldog, Ishtvan; Domasevitch, Konstantin V.; Sanchiz, Joaquín; Mayer, Peter; Janiak, Christoph; Dalton transactions (Cambridge, England : 2003) 43 (2014) 12590–12605; doi:10.1039/c4dt01022a

data_7031455
_publ_section_title
;
 1,3,5,7-Tetrakis(tetrazol-5-yl)-adamantane: the smallest tetrahedral
 tetrazole-functionalized ligand and its complexes formed by reaction with
 anhydrous M(ii)Cl2 (M = Mn, Cu, Zn, Cd).
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12590
_journal_page_last               12605
_journal_paper_doi               10.1039/c4dt01022a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety
'C24 H42 Mn2 N18 O6, (C3 H7 N O), 2(C H4 O), 2(H2 O)'
_chemical_formula_sum            'C29 H61 Mn2 N19 O11'
_chemical_formula_weight         961.85
_chemical_name_systematic
;
poly[[bis-(N,N-dimethylformamide)-tetrakis(methanol)-(\m~6~-
1,3,5,7-tetrakis(5-tetrazolato)adamantane-dimanganese(II)] 
N,N-dimethylformamide, bis-methanol, di-water solvate]
;
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.439(4)
_cell_length_b                   12.674(3)
_cell_length_c                   18.917(4)
_cell_measurement_reflns_used    15470
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.350
_cell_measurement_theta_min      3.134
_cell_volume                     5140.1(19)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Kappa CCD'
_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  0.0737
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29031
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         5.10
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  0.9835
_exptl_absorpt_correction_T_min  0.9018
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin platelet'
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.32(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         9208
_refine_ls_number_restraints     317
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1197P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.1813
_reflns_number_gt                6199
_reflns_number_total             9208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01022a2.cif
_cod_data_source_block           (4)
_cod_depositor_comments
;Adding full bibliography for 7031452--7031455.cif.

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_cell_volume        5140.0(18)
_cod_database_code               7031455