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_4513321
_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
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_cell_length_a                   7.1148(7)
_cell_length_b                   4.9875(5)
_cell_length_c                   12.6219(13)
_cell_measurement_temperature    100(2)
_cell_volume                     436.48(8)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.850
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.992
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_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       5
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_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_point_group_measured_fraction_full 0.992
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_diffrn_reflns_theta_max         28.820
_diffrn_reflns_theta_min         3.312
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  2.48
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       needle
_exptl_crystal_F_000             188
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         971
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_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0724
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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^)+(0.0666P)^2^+0.1263P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           D:\#12
_cod_depositor_comments
'Adding full bibliography for 4513301--4513322.cif.'
_cod_original_formula_sum        'C6.20 H4.20 N0.80'
_cod_database_code               4513321
_shelxl_version_number           2014-3
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