Synthesis of a Single Four-Ring (S4R) Molecular Zinc Phosphate and Its Assembly to an Extended Polymeric Structure: A Single-Crystal and in-Situ MAS NMR Investigation
Srinivasan Natarajan; Leo van Wüllen; Wilhelm Klein; Martin Jansen; Inorganic Chemistry 42 (2003) 6265–6273; doi:10.1021/ic0301831

data_4314316
_publ_contact_author             'Jansen, Martin'
_publ_contact_author_address
;     Max-Planck-Institut f\"ur Festk\"orperforschung
      Heisenbergstr. 1
      70569 Stuttgart
      Germany
;
_publ_contact_author_fax         +49-711-689-1502
_publ_contact_author_phone       +49-711-689-1500
_publ_section_title
;
 Synthesis of a Single Four-Ring (S4R) Molecular Zinc Phosphate and Its
 Assembly to an Extended Polymeric Structure: A Single-Crystal and in-Situ
 MAS NMR Investigation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6265
_journal_page_last               6273
_journal_paper_doi               10.1021/ic0301831
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C9 H22 N3 O14 P3 Zn2'
_chemical_formula_weight         619.95
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                93.3410(10)
_cell_angle_beta                 101.061(2)
_cell_angle_gamma                98.5830(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6833(7)
_cell_length_b                   9.9969(8)
_cell_length_c                   12.0937(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1014.67(14)
_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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4241
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    2.677
_exptl_crystal_density_diffrn    2.029
_exptl_crystal_F_000             628
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.029
_refine_ls_goodness_of_fit_obs   1.069
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         2842
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.029
_refine_ls_restrained_S_obs      1.069
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_obs          0.0281
_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^)+(0.0354P)^2^+0.4519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0722
_refine_ls_wR_factor_obs         0.0686
_reflns_number_observed          2428
_reflns_number_total             2842
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0301831_si2_1.cif
_cod_data_source_block           sn188
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0354P)^2^+0.4519P] 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^)+(0.0354P)^2^+0.4519P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:
data name '_publ_contact_address' replaced with
'_publ_contact_author_address' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_database_code               4314316