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_7241947
_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_absolute_configuration ad
_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           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     other
_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                90
_cell_angle_beta                 95.52(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.8385(8)
_cell_length_b                   27.440(6)
_cell_length_c                   12.924(3)
_cell_measurement_reflns_used    7511
_cell_measurement_temperature    293
_cell_measurement_theta_max      16.22
_cell_measurement_theta_min      1.08
_cell_volume                     1355.0(5)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Rigaku CrystalClear'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_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    'Model from CSD (GADGUN01)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.654
_diffrn_measured_fraction_theta_max 0.634
_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     0.51590
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_unetI/netI     0.094
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1070
_diffrn_reflns_theta_full        12.166
_diffrn_reflns_theta_max         16.221
_diffrn_reflns_theta_min         1.077
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.423
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.02
_refine_diff_density_min         -1.21
_refine_ls_abs_structure_details
; 
 Parsons, Flack & Wagner (2013), 
 0 Friedel Pairs 
;
_refine_ls_abs_structure_Flack   0.
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9871
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1062
_refine_ls_number_restraints     136
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.0002745
_refine_ls_shift/su_mean         0.0000266
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.00P)^2^ +27.81P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1567
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1567
_reflns_limit_h_max              4
_reflns_limit_h_min              -4
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              -12
_reflns_number_gt                803
_reflns_number_total             1070
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.63
_oxford_diffrn_Wilson_scale      8.69
_oxford_refine_ls_r_factor_ref   0.0933
_oxford_refine_ls_scale          0.3531(11)
_oxford_reflns_number_all        1062
_cod_data_source_file            d0ce01636e4.cif
_cod_data_source_block           MH_0p4GPa
_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      'C 1 c 1 '
_cod_original_formula_sum        'C12 H8 Cl5 N1 O1'
_cod_database_code               7241947
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_oxford_refine_ls_r_factor_all   0.0933
_oxford_refine_ls_wr_factor_all  0.1567
_oxford_hooft_y                  0.
_oxford_bijvoet_difference       0.
_oxford_refined_flack_x          0.1(10)