A new route for the synthesis of open-framework metal phosphates using organophosphates
Neeraj, S.; Forster, P. M.; Rao, C. N. R.; Cheetham, A. K.; Chemical Communications  (2001) 2716–; doi:10.1039/b107898b

data_7125515
_publ_section_title
;
 A new route for the synthesis of open-framework metal phosphates using
 organophosphates
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2716
_journal_paper_doi               10.1039/b107898b
_journal_year                    2001
_chemical_formula_sum            'C2 H7 Co N O6 P1.5'
_chemical_formula_weight         246.47
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        '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                 94.64(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.444(5)
_cell_length_b                   12.874(5)
_cell_length_c                   8.224(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1418.7(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Siemen's SMART-CCD'
_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  0.1167
_diffrn_reflns_av_sigmaI/netI    0.0859
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4153
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    2.744
_exptl_crystal_colour            'Deep Blue'
_exptl_crystal_density_diffrn    2.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Thick Needle'
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.4mm
_exptl_crystal_size_mid          0.08mm
_exptl_crystal_size_min          0.06mm
_refine_diff_density_max         0.852
_refine_diff_density_min         -1.281
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0770P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1397
_reflns_number_gt                1291
_reflns_number_total             1644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b107898b.txt
_cod_data_source_block           211nm_(Compound_IV)
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_cell_measurement_temperature' value '293(2)K' was changed
to '293(2)' -- the value should be numeric and without a unit
designator.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1418.8(8)
_cod_original_formula_sum        'C2 H7 Co N O6 P1.50'
_cod_database_code               7125515