Subtle Modulation of Cu4X4L2 Phosphine Cluster Cores Leads to Changes in Luminescence.
Chen, Kelly; Shearer, Jason; Catalano, Vincent J.; Inorganic chemistry 54 (2015) 6245–6256; doi:10.1021/acs.inorgchem.5b00443

data_4343309
_publ_section_title
;
 Subtle Modulation of Cu4X4L2 Phosphine Cluster Cores Leads to Changes in
 Luminescence.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6245
_journal_page_last               6256
_journal_paper_doi               10.1021/acs.inorgchem.5b00443
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C34 H28 Br4 Cu4 N2 P2, 2(C H Cl3)'
_chemical_formula_sum            'C36 H30 Br4 Cl6 Cu4 N2 P2'
_chemical_formula_weight         1339.06
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-02-07
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_cell_angle_alpha                79.2801(14)
_cell_angle_beta                 85.9414(14)
_cell_angle_gamma                72.0265(13)
_cell_formula_units_Z            2
_cell_length_a                   9.9640(8)
_cell_length_b                   14.5901(12)
_cell_length_c                   15.9328(13)
_cell_measurement_reflns_used    8762
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.09
_cell_measurement_theta_min      2.42
_cell_volume                     2164.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100.45
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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_unetI/netI     0.0537
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9935
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.301
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.106
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0798 before and 0.0470 after correction.
 The Ratio of minimum to maximum transmission not present.
 The \l/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.0938 before and 0.0465 after correction.
 The Ratio of minimum to maximum transmission is 0.72.
 The \l/2 correction factor is Not present

Final HKLF 4 output contains 78639 reflections, Rint = 0.0727
 (23682 with I > 3sig(I), Rint = 0.0388)
;
_exptl_crystal_colour            clear
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.062
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         9935
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0475P)^2^+4.4821P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.1001
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7721
_reflns_number_total             9935
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00443_si_002.cif
_cod_data_source_block           twin5
_cod_depositor_comments
'Adding full bibliography for 4343305--4343312.cif.'
_cod_database_code               4343309
_shelxl_version_number           2013-4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C2S(H2S), C1S(H1S)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21),
  C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29),
 C31(H31), C32(H32), C33(H33), C34(H34)
;