Snapshots of "crystalline" salt-water solutions of inositol hexaphosphate conformers.
Kaur, Sandeep; Pramanik, Subhamay; Day, Victor W.; Bowman-James, Kristin; Dalton transactions (Cambridge, England : 2003) 50 (2021) 480–484; doi:10.1039/d0dt03775c

data_7705943
_publ_section_title
;
 Snapshots of &quot;crystalline&quot; salt-water solutions of inositol
 hexaphosphate conformers.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              480
_journal_page_last               484
_journal_paper_doi               10.1039/d0dt03775c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C3 H31 Na4 O25 P3'
_chemical_formula_weight         652.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-09-06 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                77.8930(10)
_cell_angle_beta                 89.7550(10)
_cell_angle_gamma                89.0880(10)
_cell_formula_units_Z            2
_cell_length_a                   7.7646(4)
_cell_length_b                   12.0563(6)
_cell_length_c                   13.7450(7)
_cell_measurement_reflns_used    7672
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      68.15
_cell_measurement_theta_min      6.78
_cell_volume                     1257.92(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker Platinum 135 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9678
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        66.000
_diffrn_reflns_theta_max         68.150
_diffrn_reflns_theta_min         6.780
_diffrn_source                   'Bruker MicroStar microfocus rotating anode'
_exptl_absorpt_coefficient_mu    3.830
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.575
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         4325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0488P)^2^+0.7891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0936
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4134
_reflns_number_total             4325
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03775c2.cif
_cod_data_source_block           v72e
_cod_depositor_comments
'Adding full bibliography for 7705942--7705943.cif.'
_cod_database_code               7705943
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.215
_shelx_estimated_absorpt_t_max   0.803
_shelx_res_checksum              40400