Expanding the Scope of Molecular Mixed Crystals Enabled by Three Component Solid Solutions
Lusi, Matteo; Vitorica-Yrezabal, Inigo J.; Zaworotko, Michael J.; Crystal Growth & Design 15 (2015) 4098–; doi:10.1021/acs.cgd.5b00685

data_4513307
_publ_section_title
;
 Expanding the Scope of Molecular Mixed Crystals Enabled by Three
 Component Solid Solutions
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4098
_journal_paper_doi               10.1021/acs.cgd.5b00685
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C13 H9 N'
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
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_cell_angle_beta                 99.84(4)
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_cell_length_b                   5.9341(12)
_cell_length_c                   13.590(4)
_cell_measurement_temperature    100(2)
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_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.844
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2815
_diffrn_reflns_av_unetI/netI     0.4495
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.844
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_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       4
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.178
_diffrn_reflns_theta_min         3.043
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  2.24
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       plate
_exptl_crystal_F_000             376
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       0.000(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.4477
_refine_ls_R_factor_gt           0.2058
_refine_ls_shift/su_max          3.710
_refine_ls_shift/su_mean         0.062
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3984
_refine_ls_wR_factor_ref         0.5748
_reflns_Friedel_coverage         0.000
_reflns_number_gt                342
_reflns_number_total             2034
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00685_si_024.cif
_cod_data_source_block           C:\#23
_cod_depositor_comments
'Adding full bibliography for 4513301--4513322.cif.'
_cod_original_cell_volume        888.5(5)
_cod_database_code               4513307
_shelxl_version_number           2014-3
_shelx_res_checksum              26747
_shelx_hkl_checksum              33989