Thermochromic Solid-State Emission of Dipyridyl Sulfoxide Cu(I) Complexes
Brown, Christopher M.; Carta, Veronica; Wolf, Michael O.; Chemistry of Materials 30 (2018) 5786–; doi:10.1021/acs.chemmater.8b02821

data_4003129
_publ_section_title
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 Thermochromic Solid-State Emission of Dipyridyl Sulfoxide Cu(I) Complexes
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_journal_issue                   16
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5786
_journal_paper_doi               10.1021/acs.chemmater.8b02821
_journal_volume                  30
_journal_year                    2018
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C48 H40 Cu1 N2 O2 P2 S1, B1 F4, C1 H2 Cl2'
_chemical_formula_sum            'C49 H42 B Cl2 Cu F4 N2 O2 P2 S'
_chemical_formula_weight         1006.15
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                74.485(2)
_cell_angle_beta                 88.104(2)
_cell_angle_gamma                72.284(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4822(11)
_cell_length_b                   14.5739(14)
_cell_length_c                   15.8204(14)
_cell_measurement_reflns_used    9064
_cell_measurement_temperature    90
_cell_measurement_theta_max      35.10
_cell_measurement_theta_min      2.23
_cell_volume                     2637.9(4)
_computing_cell_refinement       'Apex2, (Bruker, 2007)'
_computing_data_collection       'Apex2, (Bruker, 2007)'
_computing_data_reduction        'Apex2, (Bruker, 2007)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  'Bruker Apex Duo'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            48576
_diffrn_reflns_theta_full        31.443
_diffrn_reflns_theta_max         35.330
_diffrn_reflns_theta_min         1.338
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2, (Bruker, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.81
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.59
_platon_squeeze_details
;
;
_refine_diff_density_max         5.30
_refine_diff_density_min         -1.85
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9654
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         22770
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.0007541
_refine_ls_shift/su_mean         0.0000311
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 9.69 14.7 6.87 1.69 
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_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2034
_refine_ls_wR_factor_gt          0.1746
_refine_ls_wR_factor_ref         0.2033
_reflns_limit_h_max              20
_reflns_limit_h_min              -20
_reflns_limit_k_max              23
_reflns_limit_k_min              -22
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                16490
_reflns_number_total             22839
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.46
_oxford_diffrn_Wilson_scale      74.97
_oxford_refine_ls_r_factor_ref   0.0868
_oxford_refine_ls_scale          0.12096(4)
_oxford_reflns_number_all        22778
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_iucr_refine_instructions_details_constraints
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BLOCK SCALE X'S, U'S 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  82,X'S) H   ( 821,X'S) 
RIDE C   (  83,X'S) H   ( 831,X'S) 
RIDE C   (  84,X'S) H   ( 841,X'S) 
RIDE C   (  87,X'S) H   ( 871,X'S) 
RIDE C   (  88,X'S) H   ( 881,X'S) 
RIDE C   (  89,X'S) H   ( 891,X'S) 
RIDE C   (  91,X'S) H   ( 911,X'S) H   ( 913,X'S) H   ( 912,X'S) 
RIDE C   (  92,X'S) H   ( 923,X'S) H   ( 921,X'S) H   ( 922,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) H   ( 632,X'S) 
END                                                                             
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_iucr_refine_instructions_details_restraints
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NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
VIBRATION 0.0, 0.020000 = C(63) TO CL(2) 
U(IJ)'S  0.0, 0.010000 = C(63) TO CL(2) 
DISTANCE 1.770000 , 0.020000 = C(63) TO CL(2) 
END                                                                             
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_cod_data_source_file            cm8b02821_si_001.cif
_cod_data_source_block           Cu-Me-DPSO
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C49 H42 B1 Cl2 Cu1 F4 N2 O2 P2 S1'
_cod_database_code               4003129