A Cobalt Aluminophosphate with Encapsulated Ethylenediamine: Co~0.65~Al~0.35~PO~4~.0.5NH~2.65~CH~2~CH~2~NH~2.65~
Gainsford, Graeme J.; Morgan, Keith R.; Rae, A. David; Acta Crystallographica Section C 54 (1998) 1564–1566; doi:10.1107/S0108270198006842

data_2007871
_publ_section_title
;
 A Cobalt Aluminophosphate with Encapsulated Ethylenediamine:
 Co~0.65~Al~0.35~PO~4~.0.5NH~2.65~CH~2~CH~2~NH~2.65~
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1564
_journal_page_last               1566
_journal_paper_doi               10.1107/S0108270198006842
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'Co0.65 Al0.35 P1 O4 , 0.5C2 H9.3 N2'
_chemical_formula_sum            'C H4.65 Al0.35 Co0.65 N O4 P'
_chemical_formula_weight         173.33
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2yc'
_symmetry_space_group_name_H-M   'I 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.26(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.925(2)
_cell_length_b                   9.472(2)
_cell_length_c                   10.347(2)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      22.81
_cell_measurement_theta_min      5.33
_cell_volume                     972.5(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Fait, 1993)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'CIFTAB in SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'RAELS96 (Rae, 1996)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            918
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.682
_exptl_absorpt_correction_T_max  0.580
_exptl_absorpt_correction_T_min  0.508
_exptl_absorpt_correction_type   'analytical (XEMP; Sheldrick, 1984)'
_exptl_crystal_colour            'cobalt blue'
_exptl_crystal_density_diffrn    2.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'trapezoidal prism'
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.82
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.358
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         692
_refine_ls_number_restraints     1
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         0.09
_refine_ls_shift/esd_mean        0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)+(0.03Fo)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.064
_reflns_number_observed          692
_reflns_number_total             862
_reflns_observed_criterion       I>\s(I)
_cod_data_source_file            ta1204.cif
_cod_data_source_block           K24I
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo)+(0.03Fo)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo)+(0.03Fo)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'I 2/c'
_cod_original_formula_sum        'C1 H4.65 Al0.35 Co0.65 N1 O4 P1'
_cod_database_code               2007871