data_5000320
_chemical_formula_moiety         'C42 H88 O14 Ti1 Zr2'
_chemical_formula_sum            'C42 H88 O14 Ti Zr2'
_chemical_formula_weight         1047.48
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 102.299(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.926(3)
_cell_length_b                   17.727(4)
_cell_length_c                   23.144(5)
_cell_measurement_reflns_used    52
_cell_measurement_temperature    109
_cell_measurement_theta_max      10.36
_cell_measurement_theta_min      9.59
_cell_volume                     5181.4(19)
_diffrn_ambient_temperature      109
_diffrn_detector_area_resol_mean ?
_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  0.043
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            10668
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         28.1275
_diffrn_reflns_theta_min         3.05174
_diffrn_standards_decay_%        5.5
_diffrn_standards_interval_count 133
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.6015
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.52
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       0.00000000(3)
_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   1.1078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         9096
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.5598
_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         0.0521
_reflns_number_gt                5996
_reflns_number_total             9096
_reflns_threshold_expression     F>3.0\s(F)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C42 H88 O14 Ti1 Zr2'
_cod_database_code               5000320