Synthesis and structure of the first open-framework cadmium oxalate possessing channels
Prasad, P. A.; Neeraj, S.; Natarajan, Srinivasan; Rao, C. N. R.; Chemical Communications  (2000) 1251–; doi:10.1039/b002684k

data_7110963
_publ_section_title
;
 Synthesis and structure of the first open-framework cadmium oxalate
 possessing channels
;
_journal_issue                   14
_journal_name_full               'Chemical Communications'
_journal_page_first              1251
_journal_paper_doi               10.1039/b002684k
_journal_year                    2000
_chemical_formula_sum            'C7 H5 Cd K N2 O8'
_chemical_formula_weight         396.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 105.0390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.0160(2)
_cell_length_b                   11.2910(3)
_cell_length_c                   15.7543(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2236.01(9)
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4641
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    2.366
_exptl_crystal_density_diffrn    2.356
_exptl_crystal_F_000             1536
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.068
_refine_ls_goodness_of_fit_obs   1.103
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         1617
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_restrained_S_obs      1.103
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_obs          0.0259
_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^)+(0.0291P)^2^+8.3610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0664
_refine_ls_wR_factor_obs         0.0648
_reflns_number_observed          1463
_reflns_number_total             1617
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b002684ksup1.cif
_cod_data_source_block           sad
_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^)+(0.0291P)^2^+8.3610P] 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^)+(0.0291P)^2^+8.3610P] 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               7110963