Microporous hybrid compounds: hydrothermal synthesis and characterization of two zinciomethylenediphosphonates with 3D structures, structure determination of their dehydrated formsElectronic supplementary information (ESI): final Rietveld plots for MIL-48calc and VSB-4(Zn). See http://www.rsc.org/suppdata/jm/b1/b108301p
Barthelet, K.; Merlier, C.; Serre, C.; Riou-Cavellec, M.; Riou, D.; Férey, G.; Journal of Materials Chemistry 12 (2002) 1132–; doi:10.1039/b108301p

data_7204259
_publ_section_title
;
 Microporous hybrid compounds: hydrothermal synthesis and
 characterization of two zinciomethylenediphosphonates with 3D
 structures, structure determination of their dehydrated
 formsElectronic supplementary information (ESI): final Rietveld plots
 for MIL-48calc and VSB-4(Zn). See
 http://www.rsc.org/suppdata/jm/b1/b108301p
;
_journal_issue                   4
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1132
_journal_paper_doi               10.1039/b108301p
_journal_volume                  12
_journal_year                    2002
_chemical_formula_sum            'C H2 Na O8.5 P2 Zn2'
_chemical_formula_weight         365.70
_chemical_name_systematic
; 
? 
;
_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                 92.376(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9929(9)
_cell_length_b                   5.5093(6)
_cell_length_c                   18.025(2)
_cell_measurement_temperature    293(2)
_cell_volume                     892.27(16)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_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  0.1064
_diffrn_reflns_av_sigmaI/netI    0.1633
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5898
_diffrn_reflns_theta_max         29.91
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    5.803
_exptl_absorpt_correction_T_max  0.707244
_exptl_absorpt_correction_T_min  1.000000
_exptl_absorpt_correction_type   'Semi empirical'
_exptl_crystal_density_diffrn    2.722
_exptl_crystal_density_meas      2.74(5)
_exptl_crystal_F_000             708
_refine_diff_density_max         0.935
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.258
_refine_ls_extinction_coef       0.0021(7)
_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   1.145
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_restrained_S_obs      1.145
_refine_ls_R_factor_all          0.1620
_refine_ls_R_factor_obs          0.0700
_refine_ls_shift/esd_max         0.066
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1379
_refine_ls_wR_factor_obs         0.1078
_reflns_number_observed          1283
_reflns_number_total             2358
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b108301p.txt
_cod_data_source_block           MIL48
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+0.0000P] 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^)+(0.0382P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        892.3(2)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C H2 Na O8.50 P2 Zn2'
_cod_database_code               7204259