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_4513317
_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            'C12.1 H8.1 N1.9'
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_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 103.047(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.0768(5)
_cell_length_b                   4.9901(4)
_cell_length_c                   12.6004(10)
_cell_measurement_temperature    100(2)
_cell_volume                     433.48(6)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14585
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.348
_diffrn_reflns_theta_min         3.045
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       needle
_exptl_crystal_F_000             188
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         2106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0568
_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^)+(0.0740P)^2^+0.1762P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1561
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_reflns_number_gt                1456
_reflns_number_total             2106
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00685_si_009.cif
_cod_data_source_block           D:\#8
_cod_depositor_comments
'Adding full bibliography for 4513301--4513322.cif.'
_cod_original_formula_sum        'C12.10 H8.10 N1.90'
_cod_database_code               4513317
_shelxl_version_number           2014-3
_shelx_res_checksum              11449
_shelx_hkl_checksum              2075