A rare alb-4,8-Cmce metal‒coordination network based on tetrazolate and phosphonate functionalized 1,3,5,7-tetraphenyladamantane
Boldog, Ishtvan; Domasevitch, Konstantin V.; Baburin, Igor A.; Ott, Holger; Gil-Hernández, Beatriz; Sanchiz, Joaquín; Janiak, Christoph; CrystEngComm 15 (2013) 1235–; doi:10.1039/c2ce26819a

data_7210656
_publ_section_title
;
 A rare alb-4,8-Cmce metal--coordination network based on tetrazolate and
 phosphonate functionalized 1,3,5,7-tetraphenyladamantane
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1235
_journal_paper_doi               10.1039/c2ce26819a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety
;
(Mn 2+)5, (Cl -)2, (C38 H28 N16 4-)2, (H2 O)7, (C3 H7 N O)11
;
_chemical_formula_sum            'C109 H147 Cl2 Mn5 N43 O18'
_chemical_formula_weight         2693.21
_chemical_name_systematic
;
catena-(bis(\m~9~-(5,5',5'',5'''-((Adamantane-1,3,5,7-tetrayl)-
tetra-(phen-4-yl))-tetrakistetrazolato))-
bis-(\m~2~-chloro)-tetraaqua-tetrakisdimethylformamido-
penta-manganese(ii) dimethylformamide and water solvate )
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 106.941(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.4047(13)
_cell_length_b                   26.943(2)
_cell_length_c                   17.9892(15)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.0
_cell_measurement_theta_min      4.66
_cell_volume                     8069.7(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
Bruker APEX II QUAZAR system equipped with a multilayer monochromator
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'ImuS MoK\a'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0671
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18521
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.477
_exptl_absorpt_correction_T_max  0.9539
_exptl_absorpt_correction_T_min  0.8624
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2810
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.212
_refine_diff_density_min         -1.293
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         18521
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.0994
_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^)+(0.1664P)^2^+20.3892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2659
_refine_ls_wR_factor_ref         0.2919
_reflns_number_gt                14213
_reflns_number_total             18521
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26819a.txt
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constrained' was replaced with
the value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        8069.8(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7210656