Chains, planes, and tunnels of metal diphosphonates: synthesis, structure, and characterization of Na3Co(O3PCH2PO3)(OH), Na3Mg(O3PCH2PO3)F·H2O, Na2Co(O3PCH2PO3)·H2O, NaCo2(O3PCH2CH2CH2PO3)(OH), and Co2(O3PCH2PO3)(H2O)
Distler, Anne; Lohse, Douglas L.; Sevov, Slavi C.; Journal of the Chemical Society, Dalton Transactions  (1999) 1805–; doi:10.1039/a809671f

data_7027219
_publ_section_title
;
 Chains, planes, and tunnels of metal diphosphonates: synthesis,
 structure, and characterization of Na3Co(O3PCH2PO3)(OH),
 Na3Mg(O3PCH2PO3)F&#x00B7;H2O, Na2Co(O3PCH2PO3)&#x00B7;H2O,
 NaCo2(O3PCH2CH2CH2PO3)(OH), and Co2(O3PCH2PO3)(H2O)
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1805
_journal_paper_doi               10.1039/a809671f
_journal_year                    1999
_chemical_formula_sum            'C3 H7 Co2 Na O7 P2'
_chemical_formula_weight         357.88
_chemical_name_common            'sodium-cobalt propylene diphosphonate'
_chemical_name_systematic
;
 NaCo2(O3PCH2CH2CH2PO3)(OH)
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.123(1)
_cell_length_b                   16.634(3)
_cell_length_c                   18.780(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1912.7(6)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        SDP_Package_(Enraf-Nonius,_1985)
_computing_molecular_graphics    SHELXTL-V5.0
_computing_publication_material  SHELXTL-V5.0
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       omega-2theta
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1339
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            962
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  '2 hours'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.857
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.4656
_exptl_absorpt_correction_type   Xabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.486
_exptl_crystal_description       plate
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.708
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.097
_refine_ls_goodness_of_fit_obs   1.083
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         962
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.096
_refine_ls_restrained_S_obs      1.082
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_obs          0.0608
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0244P)^2^+26.0684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1467
_refine_ls_wR_factor_obs         0.1121
_reflns_number_observed          607
_reflns_number_total             962
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            809671fsup1.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0244P)^2^+26.0684P] 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^)+(0.0244P)^2^+26.0684P] 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        1912.7(7)
_cod_original_sg_symbol_H-M      Cmcm
_cod_database_code               7027219