An approach to the synthesis of organically templated open-framework metal sulfates by the amine‒sulfate route
Choudhury, Amitava; Krishnamoorthy, Jayaraman; Rao, C. N. R.; Chemical Communications  (2001) 2610–; doi:10.1039/b107820h

data_7114828
_publ_section_title
;
 An approach to the synthesis of organically templated open-framework
 metal sulfates by the amine--sulfate route
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2610
_journal_paper_doi               10.1039/b107820h
_journal_year                    2001
_chemical_formula_sum            'C8 H15 Cd1.5 Cl5 N4 O6 S'
_chemical_formula_weight         641.15
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 94.58(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.578(2)
_cell_length_b                   13.093(4)
_cell_length_c                   13.006(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2135.0(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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8916
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    2.261
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.691112
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_description       Chunky
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.174
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.053
_refine_ls_goodness_of_fit_obs   1.111
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3216
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.052
_refine_ls_restrained_S_obs      1.110
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_obs          0.0376
_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^)+(0.0330P)^2^+2.9456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0946
_refine_ls_wR_factor_obs         0.0864
_reflns_number_observed          2467
_reflns_number_total             3216
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b107820h.txt
_cod_data_source_block           sad1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0330P)^2^+2.9456P] 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^)+(0.0330P)^2^+2.9456P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_original_formula_sum        'C8 H15 Cd1.50 Cl5 N4 O6 S'
_cod_database_code               7114828