Assembly, Two-Photon Absorption, and Bioimaging of Living Cells of A Cuprous Cluster
Wang, Xuchun; Tian, Xiaohe; Zhang, Qiong; Sun, Pingping; Wu, Jieying; Zhou, Hongping; Jin, Baokang; Yang, Jiaxiang; Zhang, Shengyi; Wang, Chuankui; Tao, Xutang; Jiang, Minhua; Tian, Yupeng; Chemistry of Materials 24 (2012) 954–; doi:10.1021/cm2029855

data_4001632
_publ_section_title
;
 Assembly, Two-Photon Absorption, and Bioimaging of Living Cells of A
 Cuprous Cluster
;
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              954
_journal_paper_doi               10.1021/cm2029855
_journal_volume                  24
_journal_year                    2012
_chemical_formula_sum            'C34 H40 Cu2 I2 N4'
_chemical_formula_weight         885.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.291(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.674(14)
_cell_length_b                   10.142(5)
_cell_length_c                   24.001(10)
_cell_measurement_reflns_used    5012
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.405
_cell_measurement_theta_min      2.202
_cell_volume                     6971(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.891
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0845
_diffrn_reflns_av_sigmaI/netI    0.1107
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15359
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    3.020
_exptl_absorpt_correction_T_max  0.5696
_exptl_absorpt_correction_T_min  0.3636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3488
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.155
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5490
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.0795
_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^)+(0.1430P)^2^+1.9681P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2013
_refine_ls_wR_factor_ref         0.2434
_reflns_number_gt                3409
_reflns_number_total             5490
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm2029855_si_002.cif
_cod_data_source_block           040501ca
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        6972(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4001632