Tracing a Crystallization Pathway of an RT Liquid, 4-Fluorobenzoyl Chloride: Metastable Polytypic Form as an Intermediate Phase
Dikundwar, Amol G.; Guru Row, Tayur N.; Crystal Growth & Design 14 (2014) 4230–; doi:10.1021/cg500460n

data_4511857
_publ_section_title
;
 Tracing a Crystallization Pathway of an RT Liquid, 4-Fluorobenzoyl
 Chloride: Metastable Polytypic Form as an Intermediate Phase
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4230
_journal_paper_doi               10.1021/cg500460n
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C7 H4 Cl F O'
_chemical_formula_sum            'C7 H4 Cl F O'
_chemical_formula_weight         158.55
_chemical_melting_point          ?
_chemical_name_common            '4-fluoro benzoyl chloride'
_chemical_name_systematic
;
4-Fluoro benzoyl chloride
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 106.423(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.955(4)
_cell_length_b                   9.014(5)
_cell_length_c                   11.195(6)
_cell_measurement_reflns_used    2880
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.95
_cell_volume                     673.2(6)
_computing_cell_refinement       Apex2
_computing_data_collection       'Bruker kappa Apex2'
_computing_data_reduction        SAINT32
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS97  (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Brucker kappa apex2 CCD area detector'
_diffrn_measurement_method       '\f and \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_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1156
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.987
_diffrn_reflns_theta_min         2.950
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  0.8618
_exptl_absorpt_correction_T_min  0.8217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 (Bruker)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_description       cylindrical
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0883
_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^)+(0.1550P)^2^+1.2340P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2694
_refine_ls_wR_factor_ref         0.2854
_reflns_Friedel_coverage         0.000
_reflns_number_gt                919
_reflns_number_total             1156
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg500460n_si_003.cif
_cod_data_source_block           4FBZ_FormII
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '' was changed to '?' - the value is
undefined or not given.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511857.cif.
;
_cod_original_cell_volume        673.3(6)
_cod_database_code               4511857
_shelx_estimated_absorpt_t_min   0.824
_shelx_estimated_absorpt_t_max   0.864
_shelxl_version_number           2013-2
_shelx_res_checksum              52112
_shelx_hkl_checksum              20789