Hydrothermal Synthesis and Structural Characterization of Metal Organophosphonate Oxide Materials: Role of Metal-Oxo Clusters in the Self Assembly of Metal Phosphonate Architectures
Tripuramallu, Bharat Kumar; Das, Samar K.; Crystal Growth & Design 13 (2013) 2426–; doi:10.1021/cg4001347

data_4507813
_publ_section_title
;
 Hydrothermal Synthesis and Structural Characterization of Metal
 Organophosphonate Oxide Materials: Role of Metal-Oxo Clusters in the Self
 Assembly of Metal Phosphonate Architectures
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2426
_journal_paper_doi               10.1021/cg4001347
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C76 H73 Cu6 N12 O56 P5 W12'
_chemical_formula_sum            'C76 H73 Cu6 N12 O56 P5 W12'
_chemical_formula_weight         4792.69
_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                77.941(2)
_cell_angle_beta                 79.059(2)
_cell_angle_gamma                66.865(2)
_cell_formula_units_Z            1
_cell_length_a                   12.7841(17)
_cell_length_b                   13.3928(18)
_cell_length_c                   17.908(2)
_cell_measurement_temperature    100(2)
_cell_volume                     2737.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(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  0.0682
_diffrn_reflns_av_sigmaI/netI    0.0838
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26015
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    13.856
_exptl_absorpt_correction_T_max  0.4036
_exptl_absorpt_correction_T_min  0.2871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_density_diffrn    2.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2197
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.911
_refine_diff_density_min         -3.014
_refine_diff_density_rms         0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     747
_refine_ls_number_reflns         9587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0761
_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^)+(0.0598P)^2^+69.4814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1582
_refine_ls_wR_factor_ref         0.1699
_reflns_number_gt                7346
_reflns_number_total             9587
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4001347_si_002.cif
_cod_data_source_block           skd625_m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.3.1 from 2005-06-27.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4507813