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_7210657
_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         '(C34 H33 O12 P4)3-, La 3+, (H2O)3 '
_chemical_formula_sum            'C34 H39 La O15 P4'
_chemical_formula_weight         950.47
_chemical_name_systematic
;
catena-[{\m~5~- pentahydrogen((adamant-1,3,5,7-tetrayl)-phen-4-yl)-
tetraphosphonate-O,O',O'',O''',O'''')-
-triaqua-lantanum(iii)} water and methanol solvate]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 110.636(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.6358(7)
_cell_length_b                   19.0353(5)
_cell_length_c                   27.9879(11)
_cell_measurement_reflns_used    4442
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      36.70
_cell_measurement_theta_min      4.553
_cell_volume                     11285.7(7)
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'APEX II QUAZAR'
_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  0.0771
_diffrn_reflns_av_sigmaI/netI    0.0882
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38944
_diffrn_reflns_theta_full        24.12
_diffrn_reflns_theta_max         24.12
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.917
_exptl_absorpt_correction_T_max  0.9730
_exptl_absorpt_correction_T_min  0.9302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent block'
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.960
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         8916
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1627
_refine_ls_R_factor_gt           0.0994
_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^)+(0.1606P)^2^+93.1631P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2592
_refine_ls_wR_factor_ref         0.3014
_reflns_number_gt                5203
_reflns_number_total             8916
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26819a.txt
_cod_data_source_block           La_phosphonate
_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 
;
_cod_original_cell_volume        11285.6(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7210657