Different solvents yield alternative crystal forms through aromatic, halogen bonding and hydrogen bonding competition
Alshahateet, Solhe F.; Bhadbhade, Mohan M.; Bishop, Roger; Scudder, Marcia L.; CrystEngComm 17 (2015) 877–; doi:10.1039/C4CE02109F

data_7218913
_publ_section_title
;
 Different solvents yield alternative crystal forms through aromatic,
 halogen bonding and hydrogen bonding competition
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              877
_journal_paper_doi               10.1039/C4CE02109F
_journal_volume                  17
_journal_year                    2015
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C35 H23 Cl2 N2'
_chemical_formula_sum            'C35 H24 Cl2 N2'
_chemical_formula_weight         543.46
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-07-14
_audit_creation_method
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_audit_update_record
;
2014-10-08 deposited with the CCDC.
2014-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.2603(17)
_cell_length_b                   42.109(4)
_cell_length_c                   5.7891(5)
_cell_measurement_reflns_used    1370
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.39
_cell_measurement_theta_min      2.72
_cell_volume                     5182.7(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            7385
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.93
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_T_max  0.9753
_exptl_absorpt_correction_T_min  0.8369
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.07(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2251
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0668
_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^)+(0.0688P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1441
_reflns_number_gt                2009
_reflns_number_total             2251
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02109f2.cif
_cod_data_source_block           5061a
_cod_depositor_comments
'Adding full bibliography for 7218913--7218916.cif.'
_cod_original_cell_volume        5182.7(7)
_cod_database_code               7218913
_olex2_refinement_description
;
1. Others
 Fixed Sof: H12A(0.5) H12B(0.5)
 Fixed U13: C12(0)
 Fixed U23: C12(0)
 Fixed Uiso: H3(0.028) H5(0.046) H6(0.045) H9A(0.033) H9B(0.033) H10(0.034)
 H12A(0.043) H12B(0.043) H14(0.044) H15(0.054) H16(0.051) H17(0.054) H18(0.045)
 Fixed X: H3(0.1305) H5(-0.0203) H6(-0.0836) H9A(-0.1151) H9B(-0.1026)
 H10(0.0858) C12(0) H12A(0.015) H12B(-0.015) H14(0.1607) H15(0.2685)
 H16(0.3168) H17(0.257) H18(0.1487)
 Fixed Y: H3(0.0986) H5(0.1275) H6(0.0941) H9A(0.0112) H9B(0.0309) H10(0.0221)
 C12(0) H12A(-0.0173) H12B(0.0173) H14(0.0289) H15(0.0242) H16(0.0454)
 H17(0.0694) H18(0.0736)
 Fixed Z: H3(0.3558) H5(-0.0068) H6(0.1967) H9A(0.6989) H9B(0.9279)
 H10(1.0188) H12A(1.1785) H12B(1.1785) H14(0.3489) H15(0.3991) H16(0.719)
 H17(1.0013) H18(0.9573)
;
_olex2_submission_special_instructions 'No special instructions were received'