Deep insights into polymorphism initiated by exploring multicolor conversion materials
Wang, Yongtao; Liu, Wenjing; Ren, Litong; Ge, Guixian; Materials Chemistry Frontiers 3 (2019) 1661–; doi:10.1039/C9QM00293F

data_1554671
_publ_section_title
;
 Deep insights into polymorphism initiated by exploring multicolor
 conversion materials
;
_journal_issue                   8
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              1661
_journal_paper_doi               10.1039/C9QM00293F
_journal_volume                  3
_journal_year                    2019
_chemical_formula_moiety         'C33 H23 B F2 O3'
_chemical_formula_sum            'C33 H23 B F2 O3'
_chemical_formula_weight         516.32
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-03-12
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.02.02 svn.r3481 for OlexSys, GUI svn.r5470)
;
_audit_update_record
;
2019-04-26 deposited with the CCDC.	2019-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                70.818(10)
_cell_angle_beta                 88.670(10)
_cell_angle_gamma                79.808(10)
_cell_formula_units_Z            2
_cell_length_a                   8.788(4)
_cell_length_b                   10.446(4)
_cell_length_c                   15.407(6)
_cell_measurement_reflns_used    1255
_cell_measurement_temperature    173
_cell_measurement_theta_max      19.29
_cell_measurement_theta_min      2.36
_cell_volume                     1313.8(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.1752
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_number            4886
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         1.400
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.745373
_exptl_absorpt_correction_T_min  0.614942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
Final HKLF 4 output contains 17944 reflections, Rint = 0.1004
 (3872 with I > 3sig(I), Rint = 0.0500)
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4886
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.1887
_refine_ls_R_factor_gt           0.0794
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2090
_refine_ls_wR_factor_ref         0.2424
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2095
_reflns_number_total             4886
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qm00293f2.cif
_cod_data_source_block           twin4
_cod_original_cell_volume        1313.8(10)
_cod_database_code               1554671
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C4, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C3 \\sim C4: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C6) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C22(H22), C16(H16), C28(H28), C26(H26), C20(H20), C23(H23), C3(H3),
 C13(H13), C9(H9), C17(H17), C7(H7), C18(H18), C10(H10), C11(H11), C31(H31),
 C19(H19), C12(H12), C33(H33), C4(H4), C32(H32), C6(H6), C5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'