Huffman, John C.; Reciprocal Net (Indiana University Molecular Structure Center)  () –; doi:

data_5000429
_journal_name_full
;
 Reciprocal Net (Indiana University Molecular Structure Center)
;
_chemical_formula_sum            'C60 H126 O21 Zr4'
_chemical_formula_weight         1548.54
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                90
_cell_angle_beta                 106.073(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.467(5)
_cell_length_b                   19.970(6)
_cell_length_c                   23.732(6)
_cell_measurement_reflns_used    52
_cell_measurement_temperature    95.
_cell_measurement_theta_max      13.08
_cell_measurement_theta_min      8.46
_cell_volume                     7499(4)
_computing_cell_refinement       'XTEL, local package'
_computing_data_collection       'NPS, local program'
_computing_data_reduction        'XTEL, local package'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    MULTAN78
_diffrn_ambient_temperature      95.
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.08
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12381
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         22.5075
_diffrn_reflns_theta_min         3.12104
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 300
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.6043
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             3256
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .20
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.27
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       0.00000005(2)
_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   1.0976
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         6694
_refine_ls_R_factor_gt           0.045
_refine_ls_shift/su_max          0.0648
_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         0.0488
_reflns_number_gt                6694
_reflns_number_total             9777
_reflns_threshold_expression     F^2^>2.33\s(F^2^)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               5000429