Synthesis and Characterization of Four Metal-Organophosphonates with One-, Two-, and Three-Dimensional Structures
Sanjit Konar; Jerzy Zoń; Andrey V. Prosvirin; Kim R. Dunbar; Abraham Clearfield; Inorganic Chemistry 46 (2007) 5229–5236; doi:10.1021/ic070132u

data_4308148
_publ_section_title
;
Synthesis and Characterization of Four Metal-Organophosphonates with
One-, Two-, and Three-Dimensional Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5229
_journal_page_last               5236
_journal_paper_doi               10.1021/ic070132u
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C20 H32 Cl2 Mn3 N4 O26 P4'
_chemical_formula_weight         1103.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.340(4)
_cell_angle_beta                 81.561(3)
_cell_angle_gamma                68.757(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6871(14)
_cell_length_b                   10.576(2)
_cell_length_c                   14.470(3)
_cell_measurement_temperature    110(2)
_cell_volume                     1078.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      273(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6953
_diffrn_reflns_theta_full        23.53
_diffrn_reflns_theta_max         23.53
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    1.376
_exptl_absorpt_correction_type   'Bruker SADABS V2.10'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             645
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.927
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         3176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0977
_refine_ls_shift/su_max          2.151
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0610P)^2^+56.0836P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2818
_refine_ls_wR_factor_ref         0.2844
_reflns_number_gt                2830
_reflns_number_total             3176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070132u-file003.cif
_cod_data_source_block           Complex_2
_cod_database_code               4308148