Solvent and anion effects on the organization of a luminescent [2+2] BODIPY/Ag(I) metallamacrocycle in the crystalline state
Zhang, Fan; Baudron, Stéphane; Hosseini, Mir Wais; CrystEngComm  (2017) –; doi:10.1039/C7CE00997F

data_7228596
_publ_section_title
;
 Solvent and anion effects on the organization of a luminescent [2+2]
 BODIPY/Ag(I) metallamacrocycle in the crystalline state
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00997F
_journal_year                    2017
_chemical_formula_sum            'C81 H76 Ag2 As2 B2 F16 N8 O2'
_chemical_formula_weight         1884.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-12 deposited with the CCDC.
2017-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.792(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.0721(8)
_cell_length_b                   15.6298(9)
_cell_length_c                   17.0390(10)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.18
_cell_measurement_theta_min      2.26
_cell_volume                     4009.2(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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  0.0595
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            68702
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.152
_diffrn_reflns_theta_min         1.196
_exptl_absorpt_coefficient_mu    1.397
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-purple
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_transmission_factor_max   0.944
_exptl_transmission_factor_min   0.849
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details
;
 Flack x determined using 6258 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.115(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1020
_refine_ls_number_reflns         22917
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0257P)^2^+0.5674P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.1037
_reflns_Friedel_coverage         0.878
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.935
_reflns_number_gt                16741
_reflns_number_total             22917
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00997f2.cif
_cod_data_source_block           compound7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7228596
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.850
_shelx_estimated_absorpt_t_max   0.946
_exptl_absorpt_special_details   sadabs
_shelx_res_checksum              86259