Incommensurately modulated structure of morpholinium tetrafluoroborate and configurational versus chemical entropies at the incommensurate and lock-in phase transitions.
Noohinejad, Leila; van Smaalen, Sander; Petříček, Václav; Schönleber, Andreas; Acta crystallographica Section B, Structural science, crystal engineering and materials 73 (2017) 836–843; doi:10.1107/S2052520617009398

data_2311763
_publ_section_title
;
 Incommensurately modulated structure of morpholinium tetrafluoroborate
 and configurational versus chemical entropies at the incommensurate and
 lock-in phase transitions.
;
_journal_coeditor_code           BP5098SUP1
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              836
_journal_page_last               843
_journal_paper_doi               10.1107/S2052520617009398
_journal_volume                  73
_journal_year                    2017
_chemical_formula_moiety         'B1 F4, C4 H10 N1 O1'
_chemical_formula_sum            'C4 H10 B F4 N O'
_chemical_formula_weight         174.9
_space_group_IT_number           62
_space_group_name_Hall           '-P 2c 2n'
_space_group_name_H-M_alt        'P n a m'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_audit_creation_method           'Jana2006 Version : 18/01/2017'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.13100(12)
_cell_length_b                   9.40719(22)
_cell_length_c                   9.58445(29)
_cell_measurement_reflns_used    2015
_cell_measurement_temperature    160
_cell_measurement_theta_max      37.61
_cell_measurement_theta_min      2.12
_cell_volume                     733.11(3)
_diffrn_ambient_temperature      160
_diffrn_detector                 'Mar Image plate'
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.8
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'Mar345 diffractometer'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13271
_diffrn_reflns_theta_full        21.03
_diffrn_reflns_theta_max         39.09
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.7477
_exptl_absorpt_correction_T_min  0.4473
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Sheldrick,2008'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.5849
_exptl_crystal_description       irregular
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_ref   2.44
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     93
_refine_ls_number_reflns         1797
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                997
_reflns_number_total             1797
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bp5098sup1.cif
_cod_data_source_block           mfb_n160
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/IUCr/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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_Hall     '-P -2xabc;-2yab;-2zc'
_cod_original_formula_sum        'C4 H10 B1 F4 N1 O1'
_cod_database_code               2311763