A novel 2D coordination network built from hexacopper(i)-iodide clusters and cagelike aminophosphine blocks for reversible “turn-on” sensing of aniline
Jaros, Sabina W.; Sokolnicki, Jerzy; Wołoszyn, Aleksandra; Haukka, Matti; Kirillov, Alexander M.; Smoleński, Piotr; Journal of Materials Chemistry C 6 (2018) 1670–; doi:10.1039/C7TC03863A

data_7236931
_publ_section_title
;
 A novel 2D coordination network built from hexacopper(i)-iodide clusters
 and cagelike aminophosphine blocks for reversible &#x201C;turn-on&#x201D;
 sensing of aniline
;
_journal_issue                   7
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1670
_journal_paper_doi               10.1039/C7TC03863A
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C6 H12 Cu3 I3 N3 O P'
_chemical_formula_sum            'C6 H12 Cu3 I3 N3 O P'
_chemical_formula_weight         744.48
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-07-23 deposited with the CCDC.
2017-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.847(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.9600(9)
_cell_length_b                   9.8296(5)
_cell_length_c                   9.9981(9)
_cell_measurement_reflns_used    2969
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      74.7140
_cell_measurement_theta_min      5.2160
_cell_volume                     1631.28(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray micro-source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7592
_diffrn_reflns_theta_full        76.55
_diffrn_reflns_theta_max         76.55
_diffrn_reflns_theta_min         4.52
_exptl_absorpt_coefficient_mu    49.963
_exptl_absorpt_correction_T_max  0.2506
_exptl_absorpt_correction_T_min  0.1003
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    3.031
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colourless
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
The contribution of the disordered solvent to the calculated structure factors
was taken into account with the BYPASS algorithm (van der Sluis & Spek, 1990),
implemented as the SQUEEZE option in PLATON (Spek, 2003).
;
_refine_diff_density_max         5.701
_refine_diff_density_min         -1.732
_refine_diff_density_rms         0.596
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0814
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1842P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2130
_refine_ls_wR_factor_ref         0.2189
_reflns_number_gt                1615
_reflns_number_total             1802
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7tc03863a2.cif
_cod_data_source_block           jar279n4_i_g_sqr
_cod_original_cell_volume        1631.29(19)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7236931