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_1554672
_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      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-03-23
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-04-26 deposited with the CCDC.	2019-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.371(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   53.109(11)
_cell_length_b                   7.2441(17)
_cell_length_c                   13.687(3)
_cell_measurement_reflns_used    3135
_cell_measurement_temperature    173
_cell_measurement_theta_max      24.900
_cell_measurement_theta_min      2.84
_cell_volume                     5222(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0637
_diffrn_reflns_av_unetI/netI     0.1012
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -64
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16154
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.546
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0943 before and 0.0654 after correction. The Ratio of minimum to maximum transmission is 0.8008. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   1.6(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         8579
_refine_ls_number_restraints     1390
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0890
_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^)+(0.1680P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2251
_refine_ls_wR_factor_ref         0.2518
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                6066
_reflns_number_total             8579
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qm00293f2.cif
_cod_data_source_block           mo_20180234-1-yellow_0m
_cod_database_code               1554672
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: -0.6(16)
 1.6(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C34) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(B1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C17(H17), C20(H20), C21(H21), C23(H23), C28(H28), C29(H29), C30(H30),
 C31(H31), C40(H40), C42(H42), C43(H43), C47(H47), C49(H49), C51(H51), C52(H52),
  C53(H53), C54(H54), C58(H58), C60(H60), C62(H62), C63(H63), C64(H64), C1(H1),
 C5(H5), C9(H9), C10(H10), C16(H16), C18(H18), C22(H22), C25(H25), C35(H35),
 C38(H38), C39(H39), C41(H41), C44(H44), C45(H45), C46(H46), C48(H48), C55(H55),
  C56(H56), C57(H57), C59(H59), C61(H61), C65(H65), C66(H66)
;
_olex2_submission_special_instructions 'No special instructions were received'