Synthesis, Crystal Structure, and Optical Limiting Effect of a Cu(I) Coordination Polymeric Cluster Bridged by Chiral-carbon Skeleton Bipyridyl Ligand
Niu, Yunyin; Song, Yinglin; Wang, Qingli; Guo, Xiaoling; Zhu, Yu; Hou, Hongwei; Chemistry Letters 35 (2006) 650–; doi:10.1246/cl.2006.650

data_8000122
_publ_section_title
;
 Synthesis, Crystal Structure, and Optical Limiting Effect of a Cu(I)
 Coordination Polymeric Cluster Bridged by Chiral-carbon Skeleton
 Bipyridyl Ligand
;
_journal_issue                   6
_journal_name_full               'Chemistry Letters'
_journal_page_first              650
_journal_paper_doi               10.1246/cl.2006.650
_journal_volume                  35
_journal_year                    2006
_chemical_formula_sum            'C16 H24 Cu I N2 O4 S'
_chemical_formula_weight         530.87
_space_group_IT_number           12
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 91.424(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.122(2)
_cell_length_b                   18.499(2)
_cell_length_c                   7.2538(8)
_cell_measurement_reflns_used    4414
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.43
_cell_measurement_theta_min      2.81
_cell_volume                     2565.2(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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      291(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0157
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7557
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    2.154
_exptl_absorpt_correction_T_max  0.6510
_exptl_absorpt_correction_T_min  0.4989
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Pale
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         3012
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0440
_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^)+(0.1189P)^2^+2.0540P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1605
_reflns_number_gt                2602
_reflns_number_total             3012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            35-650sup1.cif
_cod_data_source_block           j
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2565.1(5)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               8000122