Formation of One-, Two-, and Three-Dimensional Open-Framework Zinc Phosphates in the Presence of a Tetramine
Amitava Choudhury; Srinivasan Natarajan; C. N. R. Rao; Inorganic Chemistry 39 (2000) 4295–4304; doi:10.1021/ic000366c

data_4321361
_publ_section_title
;
 Formation of One-, Two-, and Three-Dimensional Open-Framework Zinc
 Phosphates in the Presence of a Tetramine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4295
_journal_page_last               4304
_journal_paper_doi               10.1021/ic000366c
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C3 H12 N2 O12 P3 Zn3'
_chemical_formula_weight         557.17
_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                89.340(2)
_cell_angle_beta                 83.5370(10)
_cell_angle_gamma                74.3370(10)
_cell_formula_units_Z            2
_cell_length_a                   5.2176(2)
_cell_length_b                   8.7802(4)
_cell_length_c                   16.0811(7)
_cell_measurement_temperature    293(2)
_cell_volume                     704.70(5)
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2957
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    5.472
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.626
_exptl_crystal_F_000             550
_refine_diff_density_max         0.956
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.252
_refine_ls_extinction_coef       0.0427(30)
_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   1.062
_refine_ls_goodness_of_fit_obs   0.995
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         1980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_restrained_S_obs      0.995
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_obs          0.0423
_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^)+(0.0735P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1222
_refine_ls_wR_factor_obs         0.1061
_reflns_number_observed          1728
_reflns_number_total             1980
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000366c_4.cif
_cod_data_source_block           CompoundIV
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0735P)^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^)+(0.0735P)^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_database_code               4321361