Three-Dimensional Open-Framework Cobalt(II) Phosphates by Novel Routes
Srinivasan Natarajan; S. Neeraj; Amitava Choudhury; C. N. R. Rao; Inorganic Chemistry 39 (2000) 1426–1433; doi:10.1021/ic991223x

data_4320841
_publ_section_title
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 Three-Dimensional Open-Framework Cobalt(II) Phosphates by Novel Routes
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1426
_journal_page_last               1433
_journal_paper_doi               10.1021/ic991223x
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C12 H51 Co6 N9 O32 P8'
_chemical_formula_weight         1434.94
_chemical_name_systematic
; 
 ? 
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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 96.6450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.9500(6)
_cell_length_b                   8.35960(10)
_cell_length_c                   15.9195(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4223.36(12)
_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  0.0673
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16643
_diffrn_reflns_theta_max         23.23
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    2.721
_exptl_crystal_density_diffrn    2.254
_exptl_crystal_F_000             2888
_refine_diff_density_max         1.669
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.076
_refine_ls_goodness_of_fit_obs   1.108
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         5932
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.120
_refine_ls_restrained_S_obs      1.126
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_obs          0.0514
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0476P)^2^+39.2284P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1364
_refine_ls_wR_factor_obs         0.1230
_reflns_number_observed          4946
_reflns_number_total             5987
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic991223x_2.cif
_cod_data_source_block           CompoundII
_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^)+(0.0476P)^2^+39.2284P] 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^)+(0.0476P)^2^+39.2284P] 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               4320841