5-Pyrimidyl phosphonic acid as a building block for the synthesis of coordination polymers
Samanamu, Christian R.; Zamora, Elena N.; Lesikar, Leslie A.; Montchamp, Jean-Luc; Richards, Anne F.; CrystEngComm 10 (2008) 1372–; doi:10.1039/b809504n

data_7202289
_publ_section_title
;
 5-Pyrimidyl phosphonic acid as a building block for the synthesis of
 coordination polymers
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1372
_journal_paper_doi               10.1039/b809504n
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C8 H12 N4 O8 P2 Zn'
_chemical_formula_weight         419.53
_chemical_name_common            ((PymPO)Zn(H2O))
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5436(14)
_cell_length_b                   7.0918(8)
_cell_length_c                   15.5908(17)
_cell_measurement_reflns_used    1907
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.923
_cell_measurement_theta_min      2.6125
_cell_volume                     1386.9(3)
_computing_cell_refinement       'Bruker SAINT+ v. 6.36a'
_computing_data_collection       'Bruker SMART v. 5.626'
_computing_data_reduction        'Bruker SAINT+ v. 6.36a'
_computing_molecular_graphics    'XP, Bruker SHELXTL v. 6.12'
_computing_publication_material  'XCIF, Bruker SHELXTL v. 6.12'
_computing_structure_refinement  'XL, Bruker SHELXTL v. 6.12'
_computing_structure_solution    'XS, Bruker SHELXTL v. 6.12'
_diffrn_ambient_temperature      213(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w
_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  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8009
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        <0.01
_exptl_absorpt_coefficient_mu    2.053
_exptl_absorpt_correction_T_max  0.9798
_exptl_absorpt_correction_T_min  0.5874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS: SAINT+, 2001'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.009
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1683
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0367P)^2^+1.5917P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                1225
_reflns_number_total             1683
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b809504n.txt
_cod_data_source_block           c:\xray\finish~1\pympo\znpymp~1\ar458
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7202289