Cooperative Binding of Phosphate Anion and a Neutral Nitrogen Donor to Alkaline-Earth Metal Ions. Investigation of Group 2 Metal-Organophosphate Interaction in the Absence and Presence of 1,10-Phenanthroline
Ramaswamy Murugavel; Subramaniam Kuppuswamy; Sören Randoll; Inorganic Chemistry 47 (2008) 6028–6039; doi:10.1021/ic8003239

data_4305341
_publ_contact_author_address
;
Department of Chemistry
Indian Institute of Technology Bombay
Powai
Mumbai
Maharastra
400076
INDIA
;
_publ_contact_author_email       RMV@CHEM.IITB.AC.IN
_publ_contact_author_name        'Ramaswamy Murugavel'
_publ_section_title
;
Cooperative Binding of Phosphate Anion and a Neutral Nitrogen Donor to
Alkaline-Earth Metal Ions. Investigation of Group 2 Metal-Organophosphate
Interaction in the Absence and Presence of 1,10-Phenanthroline
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6028
_journal_page_last               6039
_journal_paper_doi               10.1021/ic8003239
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C48 H54 N4 O9 P2 Sr1'
_chemical_formula_sum            'C48 H54 N4 O9 P2 Sr'
_chemical_formula_weight         980.51
_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                 99.663(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6801(3)
_cell_length_b                   16.4962(4)
_cell_length_c                   21.7229(5)
_cell_measurement_reflns_used    20462
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      32.5171
_cell_measurement_theta_min      2.9610
_cell_volume                     4832.6(2)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
  1 phi   -149.00  -89.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
 -40.0000  -29.1908    0.0000     -        0.0000    0.0000 60

  2 omega  -50.00    2.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -29.1908  -75.0000    0.0000    0.0000    0.0000 52

  3 phi    -31.00   31.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
 -40.0000  -29.1908    0.0000     -        0.0000    0.0000 62

  4 omega  -60.00  -11.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -29.1908   75.0000    0.0000    0.0000    0.0000 49

  5 phi     89.00  149.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
 -40.0000  -29.1908    0.0000     -        0.0000    0.0000 60

  6 omega   -1.00   51.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       29.6596   75.0000  120.0000    0.0000    0.0000 52

  7 omega   -1.00   51.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       29.6596   75.0000  240.0000    0.0000    0.0000 52

  8 omega   13.00   56.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       29.6596  -75.0000  240.0000    0.0000    0.0000 43

  9 omega    9.00   50.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       29.6596  -75.0000  120.0000    0.0000    0.0000 41

 10 phi    -50.00    1.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
  40.0000   29.6596    0.0000     -        0.0000    0.0000 51

 11 omega  -32.00   -4.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       29.6596  129.0000   89.0000    0.0000    0.0000 28

;
_diffrn_measurement_device_type  'OXFORD DIFFRACTIOM X CALIBUR-S'
_diffrn_measurement_method       'omega(w)-q scan'
_diffrn_orient_matrix_UB_11      0.0060664935
_diffrn_orient_matrix_UB_12      0.0090807475
_diffrn_orient_matrix_UB_13      0.0322903269
_diffrn_orient_matrix_UB_21      0.0073151390
_diffrn_orient_matrix_UB_22      -0.0417022982
_diffrn_orient_matrix_UB_23      0.0071903348
_diffrn_orient_matrix_UB_31      0.0516943089
_diffrn_orient_matrix_UB_32      0.0048363406
_diffrn_orient_matrix_UB_33      0.0008635974
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37199
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    1.240
_exptl_absorpt_correction_T_max  0.8077
_exptl_absorpt_correction_T_min  0.7388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         8462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0289
_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^)+(0.0401P)^2^+1.5288P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0796
_reflns_number_gt                6457
_reflns_number_total             8462
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8003239-file003_6.cif
_cod_data_source_block           newrm100
_cod_original_cell_volume        4832.65(19)
_cod_database_code               4305341