Polymeric Materials for the Separation of f-Elements Utilizing Carbamoylmethylphosphine Oxide Chelating Ligands
Mitchell, Lauren A.; Holliday, Bradley J.; ACS Macro Letters 5 (2016) 1100–; doi:10.1021/acsmacrolett.6b00596

data_4516804
_publ_section_title
;
 Polymeric Materials for the Separation of f-Elements Utilizing
 Carbamoylmethylphosphine Oxide Chelating Ligands
;
_journal_issue                   10
_journal_name_full               'ACS Macro Letters'
_journal_page_first              1100
_journal_paper_doi               10.1021/acsmacrolett.6b00596
_journal_volume                  5
_journal_year                    2016
_chemical_formula_moiety         'C24 H23 N2 O5 P'
_chemical_formula_sum            'C24 H23 N2 O5 P'
_chemical_formula_weight         450.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/3
_cell_angle_alpha                90.000(0)
_cell_angle_beta                 97.196(6)
_cell_angle_gamma                90.000(0)
_cell_formula_units_Z            4
_cell_length_a                   11.359(5)
_cell_length_b                   21.291(10)
_cell_length_c                   9.219(4)
_cell_measurement_reflns_used    4587
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.4662
_cell_measurement_theta_min      1.8070
_cell_volume                     2212.0(17)
_computing_cell_refinement       'CrystalClear 1.40 (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear 1.40 (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear 1.40 (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Ortep3v2 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2016 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016 (Sheldrick, 2015)'
_computing_structure_solution
;
SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
Mercury2 (2x2 bin mode)
;
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            23150
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.464
_diffrn_reflns_theta_min         1.807
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
ABSCOR. T. Higashi (2001). Rigaku Corp. Tokyo, Japan
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       Chip
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.365
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.119
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         5039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+0.5082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1360
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3841
_reflns_number_total             5039
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mz6b00596_si_001.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4516804
_shelx_shelxl_version_number     2016/3
_shelx_estimated_absorpt_t_min   0.943
_shelx_estimated_absorpt_t_max   0.981
_shelx_res_checksum              38898
_shelx_hkl_checksum              88274