Chemistry of density: extension and structural origin of Carnelley's rule in chloroethanes
Podsiadło, Marcin; Bujak, Maciej; Katrusiak, Andrzej; CrystEngComm 14 (2012) 4496–; doi:10.1039/c2ce25097g

data_7208076
_publ_section_title
;
 Chemistry of density: extension and structural origin of Carnelley's rule
 in chloroethanes
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              4496
_journal_paper_doi               10.1039/c2ce25097g
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C2 H5 Cl'
_chemical_formula_sum            'C2 H5 Cl'
_chemical_formula_weight         64.51
_chemical_melting_point          134
_chemical_name_common            chloroethane
_chemical_name_systematic
;
chloroethane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.173(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.3006(7)
_cell_length_b                   9.8562(15)
_cell_length_c                   6.8405(10)
_cell_measurement_reflns_used    2181
_cell_measurement_temperature    120.0(1)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      3.65
_cell_volume                     353.74(9)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      120.0(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'KM-4 CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2120
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Correction for absorption was made using XEMP (SHELXTL,
Sheldrick (1990)).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             136
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1140P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1510
_refine_ls_wR_factor_ref         0.1540
_reflns_number_gt                521
_reflns_number_total             620
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25097g.txt
_cod_data_source_block           3ce_120K
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7208076