A substituent-tolerant synthetic approach to N/P-"loaded" heteroarenes.
Polezhaev, Alexander V.; Beagan, Daniel M.; Cabelof, Alyssa C.; Chen, Chun-Hsing; Caulton, Kenneth G.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 5938–5942; doi:10.1039/c8dt00533h

data_7045873
_publ_section_title
;
 A substituent-tolerant synthetic approach to N/P-&quot;loaded&quot;
 heteroarenes.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5938
_journal_page_last               5942
_journal_paper_doi               10.1039/c8dt00533h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C27 H34 N2 Na1 O4 P1'
_chemical_formula_sum            'C27 H34 N2 Na O4 P'
_chemical_formula_weight         504.54
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2018-01-12
_audit_creation_method           CRYSTALS_ver_14.61_build_6236
_audit_update_record
;
2018-01-22 deposited with the CCDC.
2018-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.7808(6)
_cell_length_b                   12.1309(5)
_cell_length_c                   27.9536(11)
_cell_measurement_reflns_used    9550
_cell_measurement_temperature    100
_cell_measurement_theta_max      14
_cell_measurement_theta_min      2
_cell_volume                     5351.3(4)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' Pilatus1M(CdTe) pixel array detector'
_diffrn_detector_type            'CMOS pixel array detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'huber three-circle diffractometer'
_diffrn_measurement_device_type  'Pilatus1M(CdTe) pixel array detector'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  'silicon  1 1 1 and 3 1 1'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            108636
_diffrn_reflns_theta_full        14.268
_diffrn_reflns_theta_max         14.268
_diffrn_reflns_theta_min         1.132
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.049
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2143.999
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.85
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         4727
_refine_ls_number_restraints     228
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.0318906
_refine_ls_shift/su_mean         0.0026013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.11P)^2^ + 7.03P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1889
_refine_ls_wR_factor_gt          0.1848
_refine_ls_wR_factor_ref         0.1889
_reflns_limit_h_max              18
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                4220
_reflns_number_total             4746
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0691
_oxford_refine_ls_scale          0.05696(2)
_oxford_reflns_number_all        4727
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 'Data_0ma in Pbca'
_cod_data_source_file            c8dt00533h4.cif
_cod_data_source_block           S18002
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7045873.cif.
;
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        'C27 H34 N2 Na1 O4 P1'
_cod_database_code               7045873