{Zn3(Et2O)2[(EtO)PO2(C6H5NH)]6.2THF}: A Trinuclear Zinc Amidophosphate with an Hourglass Structure
Zhiyong Fu; Tristram Chivers; Inorganic Chemistry 44 (2005) 7292–7294; doi:10.1021/ic051012u

data_4309773
_publ_contact_author             'Professor Tristram Chivers'
_publ_contact_author_email       chivers@ucalgary.ca
_publ_section_title
;
{Zn3(Et2O)2[(EtO)PO2(C6H5NH)]6.2THF}: A Trinuclear Zinc Amidophosphate
with an Hourglass Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7292
_journal_page_last               7294
_journal_paper_doi               10.1021/ic051012u
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C64 H102 N6 O22 P6 Zn3'
_chemical_formula_weight         1689.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.74(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.020(3)
_cell_length_b                   14.580(3)
_cell_length_c                   17.620(4)
_cell_measurement_temperature    298(2)
_cell_volume                     4115.2(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12391
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.63
_exptl_absorpt_coefficient_mu    1.053
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         7157
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1107P)^2^+2.1756P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1637
_refine_ls_wR_factor_ref         0.1918
_reflns_number_gt                4699
_reflns_number_total             7157
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051012usi20050830_073402.cif
_cod_data_source_block           1
_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 
;
_cod_original_cell_volume        4115.2(14)
_cod_database_code               4309773