CsMoO~2~(HO~3~P‒CH~2~‒PO~3~): a new metallodiphosphonate with a hybrid framework
Barthelet, Karin; Riou, Didier; Férey, Gerard; Acta Crystallographica Section C 58 (2002) m264–m265; doi:10.1107/S0108270102003992

data_2012636
_publ_section_title
;
 CsMoO~2~(HO~3~P--CH~2~--PO~3~): a new metallodiphosphonate with a
 hybrid framework
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m264
_journal_page_last               m265
_journal_paper_doi               10.1107/S0108270102003992
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cs Mo O2 (C H3 O6 P2)]'
_chemical_formula_moiety         'C H3 Cs Mo O8 P2'
_chemical_formula_sum            'C H3 Cs Mo O8 P2'
_chemical_formula_weight         434
_chemical_name_systematic
;
Caesium molybdenomethylendiphosphonate
;
_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           SHELXL93
_cell_angle_alpha                90
_cell_angle_beta                 113.5120(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0859(5)
_cell_length_b                   11.8567(7)
_cell_length_c                   9.2347(5)
_cell_measurement_reflns_used    5728
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.87
_cell_measurement_theta_min      2.75
_cell_volume                     811.85(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SHELXTL (Siemens, 1994)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Bruker SMART CCD area-detector'
_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  0.028
_diffrn_reflns_av_sigmaI/netI    0.035
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5609
_diffrn_reflns_theta_max         29.87
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    6.441
_exptl_absorpt_correction_T_max  0.597
_exptl_absorpt_correction_T_min  0.390
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.552
_exptl_crystal_density_meas      3.423(8)
_exptl_crystal_density_method    pycnometry
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.62
_refine_diff_density_min         -1.58
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_all   1.068
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_restrained_S_obs      1.107
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0487P)^2^+0.4123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.090
_refine_ls_wR_factor_ref         0.081
_reflns_number_gt                1646
_reflns_number_total             2142
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            iz1019.cif
_cod_data_source_block           I
_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:

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        811.84(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012636
_cod_database_fobs_code          2012636