; Chemistry of Materials  (2004) –; doi:10.1021/cm030563k

data_4000375
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm030563k
_journal_year                    2004
_chemical_formula_moiety         'C68 H156 B2 Mo2 N2 O26 P2 Si4'
_chemical_formula_sum            'C68 H156 B2 Mo2 N2 O26 P2 Si4'
_chemical_formula_weight         1805.75
_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
_cell_angle_alpha                94.5390(10)
_cell_angle_beta                 92.3670(10)
_cell_angle_gamma                93.16
_cell_formula_units_Z            2
_cell_length_a                   13.3363(2)
_cell_length_b                   14.41570(10)
_cell_length_c                   24.82460(10)
_cell_measurement_reflns_used    8006
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.75
_cell_measurement_theta_min      1.75
_cell_volume                     4745.37(8)
_diffrn_ambient_temperature      123(2)
_diffrn_measurement_device       'Bruker SMART CCD'
_diffrn_measurement_method       \w-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  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0855
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30459
_diffrn_reflns_theta_max         24.70
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  0.95624
_exptl_absorpt_correction_T_min  0.48813
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measures'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.903
_refine_ls_goodness_of_fit_obs   1.062
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         15270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.903
_refine_ls_restrained_S_obs      1.062
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_obs          0.0470
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0632P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1221
_refine_ls_wR_factor_obs         0.1067
_reflns_number_observed          8790
_reflns_number_total             15270
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0632P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0632P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4000375