Solvent-Free Synthesis of Luminescent Copper(I) Coordination Polymers with Thiourea Derivatives
Grifasi, Francesca; Chierotti, Michele R.; Garino, Claudio; Gobetto, Roberto; Priola, Emanuele; Diana, Eliano; Turci, Francesco; Crystal Growth & Design 15 (2015) 2929–; doi:10.1021/acs.cgd.5b00352

data_4512929
_publ_section_title
;
 Solvent-Free Synthesis of Luminescent Copper(I) Coordination Polymers
 with Thiourea Derivatives
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2929
_journal_paper_doi               10.1021/acs.cgd.5b00352
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C17 H12 Cu3 F4 N7 S2'
_chemical_formula_sum            'C17 H12 Cu3 F4 N7 S2'
_chemical_formula_weight         645.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.991(3)
_cell_angle_beta                 107.265(3)
_cell_angle_gamma                108.568(4)
_cell_formula_units_Z            2
_cell_length_a                   9.1672(3)
_cell_length_b                   11.6124(5)
_cell_length_c                   11.9925(4)
_cell_measurement_reflns_used    7097
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0420
_cell_measurement_theta_min      3.6250
_cell_volume                     1136.51(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2890
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18531
_diffrn_reflns_theta_full        32.27
_diffrn_reflns_theta_max         32.69
_diffrn_reflns_theta_min         3.39
_diffrn_standards_number         18531
_exptl_absorpt_coefficient_mu    3.018
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012, 15:38:31)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         6779
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.877
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0615P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                3442
_reflns_number_total             6779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00352_si_002.cif
_cod_data_source_block           '[(CuCN)3(fptu)2]n'
_cod_depositor_comments
'Adding full bibliography for 4512926--4512929.cif.'
_cod_original_cell_volume        1136.51(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4512929