Calix[4]arene based monophosphites, identification of three conformations and their use in the rhodium-catalysed hydroformylation of 1-octene
Parlevliet, Floris J.; Kiener, Christoph; Fraanje, Jan; Goubitz, Kees; Lutz, Martin; Spek, Anthony L.; Kamer, Paul C. J.; van Leeuwen, Piet W. N. M.; Journal of the Chemical Society, Dalton Transactions  (2000) 1113–; doi:10.1039/a909103c

data_7009178
_publ_section_title
;
 Calix[4]arene based monophosphites, identification of three
 conformations and their use in the rhodium-catalysed hydroformylation
 of 1-octene
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1113
_journal_paper_doi               10.1039/a909103c
_journal_year                    2000
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C51 H59 O4 P, C H2 Cl2'
_chemical_formula_sum            'C52 H61 Cl2 O4 P'
_chemical_formula_weight         851.88
_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                75.59(2)
_cell_angle_beta                 73.23(2)
_cell_angle_gamma                67.607(10)
_cell_formula_units_Z            2
_cell_length_a                   12.013(2)
_cell_length_b                   13.3530(10)
_cell_length_c                   16.616(6)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    223
_cell_measurement_theta_max      41.1
_cell_measurement_theta_min      40.1
_cell_volume                     2330.3(10)
_computing_cell_refinement       'local program'
_computing_data_reduction        xtal_DIFDAT_ADDREF
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal_BONDLA_CIFIO, PLATON (Spek, 1990)'
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    xtal
_diffrn_ambient_temperature      223
_diffrn_measurement_device       CAD4
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9560
_diffrn_reflns_reduction_process
;
perpendicular_monochr_Lp
;
_diffrn_reflns_theta_max         74.79
_diffrn_reflns_theta_min         2.81
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.91
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         1.017
_refine_diff_density_min         -1.374
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_coef       1622(**)
_refine_ls_extinction_expression EQ22_P292_"CRYST._COMP."_MUNKSGAARD_1970
_refine_ls_extinction_method     zachariasen
_refine_ls_goodness_of_fit_ref   0.801
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         8336
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0970
_refine_ls_shift/su_max          0.668
_refine_ls_shift/su_mean         0.046
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                8336
_reflns_number_total             9560
_reflns_observed_criterion       refl_observed_if_Iobs_>2.500_sigma(Iobs)
_cod_data_source_file            a909103c.txt
_cod_data_source_block           m13par
_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 2.4.1 from
2010-06-29.

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'Psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               7009178