Suppression of isotopic polymorphism
Funnell, Nicholas P.; Allan, David R.; Maloney, Andrew G. P.; Smith, Ronald I.; Wilson, Cameron J. G.; Parsons, Simon; CrystEngComm 23 (2021) 769–776; doi:10.1039/D0CE01636E

data_7241953
_publ_section_title
;
 Suppression of isotopic polymorphism
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              769
_journal_page_last               776
_journal_paper_doi               10.1039/D0CE01636E
_journal_volume                  23
_journal_year                    2021
_chemical_compound_source        'Sigma Aldrich'
_chemical_formula_moiety         'C12 H8 Cl5 N1 O1'
_chemical_formula_sum            'C12 H8 Cl5 N O'
_chemical_formula_weight         359.47
_chemical_name_systematic        '4-methylpyridine pentachlorophenol'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     geom
_audit_creation_date             2020-10-08
_audit_creation_method           'CRYSTALS_ver_14.61_build_7795 '
_audit_update_record
;
2020-11-10 deposited with the CCDC.	2020-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                100.541(11)
_cell_angle_beta                 118.408(7)
_cell_angle_gamma                103.460(8)
_cell_formula_units_Z            2
_cell_length_a                   7.39400(3)
_cell_length_b                   8.93630(7)
_cell_length_c                   13.68800(6)
_cell_measurement_pressure       0.0
_cell_measurement_reflns_used    1382
_cell_measurement_temperature    293
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      2.75
_cell_volume                     726.65(10)
_computing_cell_refinement       'I19 - Diamond Light source'
_computing_data_collection       'I19 - Diamond Light source'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'User-supplied coordinates'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.257
_diffrn_measured_fraction_theta_max 0.239
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  Synchrotron
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.080
_diffrn_reflns_av_unetI/netI     0.122
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1244
_diffrn_reflns_theta_full        16.887
_diffrn_reflns_theta_max         22.516
_diffrn_reflns_theta_min         2.746
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.6344
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         494
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.2496
_refine_ls_R_factor_gt           0.2366
_refine_ls_shift/su_max          0.0002402
_refine_ls_shift/su_mean         0.0000308
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 46.9 61.3 35.3 11.2 1.31 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.5572
_refine_ls_wR_factor_gt          0.5524
_refine_ls_wR_factor_ref         0.5572
_reflns_limit_h_max              6
_reflns_limit_h_min              -8
_reflns_limit_k_max              7
_reflns_limit_k_min              -3
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                428
_reflns_number_total             502
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.68
_oxford_diffrn_Wilson_scale      10.46
_oxford_refine_ls_r_factor_ref   0.2496
_oxford_refine_ls_scale          0.64(3)
_oxford_reflns_number_all        494
_cod_data_source_file            d0ce01636e4.cif
_cod_data_source_block           TH_0p0GPa
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7241947--7241956.cif.
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C12 H8 Cl5 N1 O1'
_cod_database_code               7241953
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_oxford_refine_ls_r_factor_all   0.2496
_oxford_refine_ls_wr_factor_all  0.5572