Organo-Inorganic Tetrameric Zinc Cluster with Phosphate Bridges. [Zn4(HPO4)4(phen)4](H3PO4)2(H2O)4
Venegas-Yazigi, D.; Cubillos, M.; Le Fur, E.; Pivan, J. Y.; Garland, M. T.; Baggio, R.; Spodine, E.; Crystal Growth & Design 5 (2005) 1695–; doi:10.1021/cg0502690

data_4505238
_publ_section_title
;
 Organo-Inorganic Tetrameric Zinc Cluster with Phosphate Bridges.
 [Zn4(HPO4)4(phen)4](H3PO4)2(H2O)4
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1695
_journal_paper_doi               10.1021/cg0502690
_journal_volume                  5
_journal_year                    2005
_chemical_formula_moiety         'C48 H36 N8 O16 P4 Zn4, 4(H2 O), 2(P H3 O4)'
_chemical_formula_sum            'C48 H50 N8 O28 P6 Zn4'
_chemical_formula_weight         1634.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 104.901(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.2821(17)
_cell_length_b                   21.417(2)
_cell_length_c                   9.2150(10)
_cell_measurement_reflns_used    980
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      4.68
_cell_volume                     2914.6(5)
_computing_cell_refinement       'SMART-NT (Bruker, 2001)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        'SAINT-NT (Bruker, 2000)'
_computing_molecular_graphics    'Bruker SHELXTL-NT'
_computing_publication_material  'Bruker SHELXTL-NT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10786
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.890
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '&#x0092;SADABS (Sheldrick, 1996)&#x0092;'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.185
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3365
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0714P)^2^+7.6042P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                3003
_reflns_number_total             3365
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg0502690si20050615_114601.cif
_cod_data_source_block           Zn_Tetram
_cod_original_cell_volume        2914.7(6)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               4505238