Synthesis, Structure and Properties of Related MicroporousN,N‘-Piperazinebismethylenephosphonates of Aluminum and Titanium
Serre, Christian; Groves, John A.; Lightfoot, Philip; Slawin, Alexandra M. Z.; Wright, Paul A.; Stock, Norbert; Bein, Thomas; Haouas, Mohamed; Taulelle, Francis; Férey, Gérard; Chemistry of Materials 18 (2006) 1451–; doi:10.1021/cm052149l

data_4001483
_publ_section_title
;
 Synthesis, Structure and Properties of Related
 MicroporousN,N&#x2018;-Piperazinebismethylenephosphonates of Aluminum and
 Titanium
;
_journal_issue                   6
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1451
_journal_paper_doi               10.1021/cm052149l
_journal_volume                  18
_journal_year                    2006
_chemical_formula_moiety         'C6 H25 Al1 N2 O11 P2'
_chemical_formula_sum            'C6 H19.5 Al N2 O9.25 P2'
_chemical_formula_weight         356.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 90.54(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.859(9)
_cell_length_b                   6.915(3)
_cell_length_c                   11.256(6)
_cell_measurement_reflns_used    3885
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      64.42
_cell_measurement_theta_min      4.04
_cell_volume                     1467.8(12)
_computing_cell_refinement       TwinSolve
_computing_data_collection       CrystalClear
_computing_data_reduction        TwinSolve
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1881
_diffrn_reflns_av_sigmaI/netI    0.0886
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9557
_diffrn_reflns_theta_full        68.03
_diffrn_reflns_theta_max         68.03
_diffrn_reflns_theta_min         3.93
_exptl_absorpt_coefficient_mu    3.731
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.0321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' '
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             746
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.1651
_refine_ls_R_factor_gt           0.1387
_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^)+(0.1400P)^2^+31.7014P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3233
_refine_ls_wR_factor_ref         0.3393
_reflns_number_gt                1089
_reflns_number_total             1396
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm052149lsi20050927_090031.cif
_cod_data_source_block           phil
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1467.8(13)
_cod_original_sg_symbol_H-M      'C  2 (b)'
_cod_original_formula_sum        'C6 H19.50 Al N2 O9.25 P2'
_cod_database_code               4001483