Di-tert-butyl Phosphate as Synthon for Metal Phosphate Materials via Single-Source Coordination Polymers [M(dtbp)2]n (M = Mn, Cu) and [Cd(dtbp)2(H2O)]n (dtbp-H = (tBuO)2P(O)OH)
Malaichamy Sathiyendiran; Ramaswamy Murugavel; Inorganic Chemistry 41 (2002) 6404–6411; doi:10.1021/ic0259787

data_4318974
_publ_section_title
;
 Di-tert-butyl Phosphate as Synthon for Metal Phosphate Materials via
 Single-Source Coordination Polymers [M(dtbp)2]n (M = Mn, Cu) and
 [Cd(dtbp)2(H2O)]n (dtbp-H = (tBuO)2P(O)OH)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6404
_journal_page_last               6411
_journal_paper_doi               10.1021/ic0259787
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C32 H72 Mn2 O16 P4'
_chemical_formula_weight         946.66
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 91.250(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.957(4)
_cell_length_b                   13.4190(12)
_cell_length_c                   18.083(2)
_cell_measurement_temperature    203(2)
_cell_volume                     4841.5(12)
_computing_cell_refinement       'Enraf Nonius CAD4, 1989'
_computing_data_collection       'Enraf Nonius CAD4, 1989'
_computing_data_reduction        'maXus (Mackay et al., 1999)'
_computing_molecular_graphics    'maXus (Mackay et al., 1999)'
_computing_publication_material  'maXus (Mackay et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0778
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8531
_diffrn_reflns_theta_full        22.53
_diffrn_reflns_theta_max         22.53
_diffrn_reflns_theta_min         3.58
_exptl_absorpt_coefficient_mu    0.712
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0
_exptl_crystal_size_mid          0
_exptl_crystal_size_min          0
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0517
_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^)+(0.0529P)^2^+10.4750P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1344
_reflns_number_gt                5141
_reflns_number_total             6335
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0259787_s1_1.cif
_cod_data_source_block           mur27x(Compound1)
_cod_original_cell_volume        4841.7(12)
_cod_database_code               4318974