Simple linear-chain cobalt phosphates
Choudhury, Amitava; Natarajan, Srinivasan; Rao, C. N. R.; Journal of the Chemical Society, Dalton Transactions  (2000) 2595–; doi:10.1039/b002653k

data_7009675
_publ_section_title
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 Simple linear-chain cobalt phosphates
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_journal_issue                   15
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2595
_journal_paper_doi               10.1039/b002653k
_journal_year                    2000
_chemical_formula_sum            'C5 H16 Co N2 O8 P2'
_chemical_formula_weight         353.07
_chemical_name_systematic
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 ? 
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_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.488(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6140(2)
_cell_length_b                   13.4561(4)
_cell_length_c                   10.8168(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1248.04(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5019
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    1.666
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_F_000             724
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.237
_refine_ls_extinction_coef       0.0030(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.057
_refine_ls_goodness_of_fit_obs   1.125
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         1788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_restrained_S_obs      1.125
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_obs          0.0384
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+0.3930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1112
_refine_ls_wR_factor_obs         0.1062
_reflns_number_observed          1468
_reflns_number_total             1788
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b002653k.txt
_cod_data_source_block           COMPOUNDI
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+0.3930P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.0538P)^2^+0.3930P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               7009675