data_5000358
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H60 Mo2 N P Si4'
_chemical_formula_weight         770.009
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                81.230(3)
_cell_angle_beta                 75.854(3)
_cell_angle_gamma                84.575(3)
_cell_formula_units_Z            4
_cell_length_a                   11.1788(12)
_cell_length_b                   17.6555(17)
_cell_length_c                   21.060(2)
_cell_measurement_reflns_used    4317
_cell_measurement_temperature    108.15
_cell_measurement_theta_max      29.7
_cell_measurement_theta_min      3.2
_cell_volume                     3976.3(7)
_diffrn_ambient_temperature      108.15
_diffrn_detector                 SMART6000
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Burker AXS SMART6000'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38684
_diffrn_reflns_theta_full        30.0671
_diffrn_reflns_theta_max         30.0671
_diffrn_reflns_theta_min         1.00614
_diffrn_standards_decay_%        0.0
_diffrn_standards_number         1862
_exptl_absorpt_coefficient_mu    0.8087
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            orange/red
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .04
_refine_diff_density_max         2.1
_refine_diff_density_min         -1.61
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       0.000000105(8)
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.8006
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         13074
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.0324
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.07F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                13074
_reflns_number_total             22655
_reflns_threshold_expression     'Fo^2^> 2.33\s(Fo^2^)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '-165' was changed to '108.15'
- it was converted from degrees Celsius(C) to
Kelvins(K).

'_diffrn_ambient_temperature' value '-165' was changed
to '108.15' - it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C30 H60 Mo2 N1 P1 Si4'
_cod_database_code               5000358