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_4513316
_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            'C12.61 H8.61 N1.39'
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;
 ?
;
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_cell_measurement_temperature    100(2)
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_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
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_diffrn_reflns_av_R_equivalents  0.0562
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_diffrn_reflns_limit_h_min       -6
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_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_reflns_theta_max         29.131
_diffrn_reflns_theta_min         3.362
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_exptl_absorpt_correction_T_max  1.61
_exptl_absorpt_correction_T_min  0.34
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       prism
_exptl_crystal_F_000             376
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1918
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0363P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1724
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_reflns_number_gt                815
_reflns_number_total             2003
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 4513301--4513322.cif.'
_cod_database_code               4513316
_shelxl_version_number           2014-3
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