Tris(hydroxypropyl)phosphine Oxide: A Chiral Three-Dimensional Material with Nonlinear Optical Properties
Durrell, Alec C.; Gray, Harry B.; Hazari, Nilay; Incarvito, Christopher D.; Liu, Jian; Yan, Elsa C. Y.; Crystal Growth & Design 10 (2010) 1482–; doi:10.1021/cg1001286

data_4501590
_publ_section_title
;
 Tris(hydroxypropyl)phosphine Oxide: A Chiral Three-Dimensional Material
 with Nonlinear Optical Properties
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1482
_journal_paper_doi               10.1021/cg1001286
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C9 H21 O4 P '
_chemical_formula_sum            'C9 H21 O4 P'
_chemical_formula_weight         224.24
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      173
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            2
_cell_length_a                   9.736(4)
_cell_length_b                   9.736(4)
_cell_length_c                   7.223(3)
_cell_measurement_reflns_used    1048
_cell_measurement_temperature    223.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.7
_cell_volume                     592.9(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 6.85
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3802
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             244.00
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.15
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  416 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.09(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     48
_refine_ls_number_reflns         907
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0456P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                873
_reflns_number_total             907
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg1001286_si_002.cif
_cod_data_source_block           '_NH01'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'hexgonal' was replaced with
'hexagonal' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C9 H21 O4 P '
_cod_database_code               4501590