Anion‒anion one-dimensional chain formation within cationic channels in tetrabutylammonium dihydrogenphosphate dichloromethane solvate
Light, Mark E.; Camiolo, Salvatore; Gale, Philip A.; Hursthouse, Michael B.; Acta Crystallographica Section E 57 (2001) o727–o729; doi:10.1107/S1600536801011746

data_2200390
_publ_section_title
;
 Anion--anion one-dimensional chain formation within cationic channels
 in tetrabutylammonium dihydrogenphosphate dichloromethane solvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o727
_journal_page_last               o729
_journal_paper_doi               10.1107/S1600536801011746
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'C17.33 H40.67 Cl2.67 N O4 P'
_chemical_formula_weight         452.68
_chemical_name_systematic
;
 Tetrabutylammonium dihydrogenphosphate dichloromethane solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.520(3)
_cell_angle_beta                 77.237(3)
_cell_angle_gamma                83.124(3)
_cell_formula_units_Z            12
_cell_length_a                   16.1733(3)
_cell_length_b                   17.8443(3)
_cell_length_c                   26.7000(5)
_cell_measurement_reflns_used    58198
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.11
_cell_measurement_theta_min      2.92
_cell_volume                     7316.7(3)
_computing_cell_refinement
'SCALEPACK (Otwinoski & Minor, 1997), COLLECT'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO (Otwinoski & Minor, 1997), COLLECT, MAXUS (Mackay et al., 1998)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1993)'
_computing_publication_material  'WinGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL 97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS 97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean '9.091 pixels mm^1^'
_diffrn_measured_fraction_theta_full .957
_diffrn_measured_fraction_theta_max .957
_diffrn_measurement_device_type  'Nonius Kappa CCD Area-detector'
_diffrn_measurement_method       '\f and \w scans to fill the Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0995
_diffrn_reflns_av_sigmaI/netI    .1350
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            58198
_diffrn_reflns_theta_full        24.11
_diffrn_reflns_theta_max         24.11
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    .425
_exptl_absorpt_correction_T_max  .9587
_exptl_absorpt_correction_T_min  .8155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
_refine_diff_density_max         2.659
_refine_diff_density_min         -1.474
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1417
_refine_ls_number_reflns         22291
_refine_ls_number_restraints     878
_refine_ls_restrained_S_all      2.318
_refine_ls_R_factor_all          .2697
_refine_ls_R_factor_gt           .1560
_refine_ls_shift/su_max          2.834
_refine_ls_shift/su_mean         .136
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .3933
_reflns_number_gt                10322
_reflns_number_total             22291
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6060.cif
_cod_data_source_block           I
_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.

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

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        7316.7(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2200390
_cod_database_fobs_code          2200390