Chiral layered zincophosphate [d-Co(en)3]Zn3(H0.5PO4)2(HPO4)2 assembled about d-Co(en)(3)3+ complex cations.
Wang, Yu; Chen, Peng; Li, Jiyang; Yu, Jihong; Xu, Jin; Pan, Qinhe; Xu, Ruren; Inorganic chemistry 45 (2006) 4764–4768; doi:10.1021/ic0519640

data_4350137
_publ_section_title
;
 Chiral layered zincophosphate [d-Co(en)3]Zn3(H0.5PO4)2(HPO4)2 assembled
 about d-Co(en)(3)3+ complex cations.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4764
_journal_page_last               4768
_journal_paper_doi               10.1021/ic0519640
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C3 H13.5 Co0.5 N3 O8 P2 Zn1.5'
_chemical_formula_sum            'C6 H27 Co N6 O16 P4 Zn3'
_chemical_formula_weight         818.26
_chemical_melting_point          ?
_space_group_IT_number           179
_space_group_name_Hall           'P 65 2 (0 0 1)'
_space_group_name_H-M_alt        'P 65 2 2'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 65 2 2'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   8.5832(12)
_cell_length_b                   8.5832(12)
_cell_length_c                   52.610(11)
_cell_measurement_temperature    293(2)
_cell_volume                     3356.6(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       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  0.0714
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            16098
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    4.282
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2460
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_coef       0.0010(3)
_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_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         1624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+18.0554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1383
_reflns_number_gt                1545
_reflns_number_total             1624
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0519640si20051109_023113.cif
_cod_data_source_block           ZnPO-CJ16
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3356.6(9)
_cod_original_sg_symbol_H-M      P6(5)22
_cod_database_code               4350137