Synthesis of New Framework Cobalt Aluminophosphate by Opening Cobalt Methylphosphonate Layered Material
Zaarour, Moussa; perez, olivier; Boullay, Philippe; Martens, Joern; Mihailova, Boriana D.; Karaghiosoff, Konstantin; Palatinus, Lukáš; Mintova, Svetlana; CrystEngComm  (2017) –; doi:10.1039/C7CE01129F

data_7228729
_publ_section_title
;
 Synthesis of New Framework Cobalt Aluminophosphate by Opening Cobalt
 Methylphosphonate Layered Material
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01129F
_journal_year                    2017
_chemical_formula_sum            'Al4 Co2.323 H24 O40 P8'
_chemical_formula_weight         1156.8
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   8.402(4)
_cell_length_b                   16.569(7)
_cell_length_c                   5.108(11)
_cell_measurement_temperature    293
_cell_volume                     711.1(16)
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0816
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            10492
_diffrn_reflns_theta_max         32.89
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    2.085
_exptl_crystal_density_diffrn    2.701
_exptl_crystal_F_000             579
_refine_diff_density_max         0.84
_refine_diff_density_min         -1.21
_refine_ls_extinction_coef       0
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.79
_refine_ls_goodness_of_fit_ref   1.54
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    0
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2499
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.0095
_refine_ls_shift/su_mean         0.0008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                1721
_reflns_number_total             2499
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c7ce01129f2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        711.2(16)
_cod_original_sg_symbol_Hall     '-P 2yabc'
_cod_database_code               7228729