Metal-Directed Assembly of Hexameric Ring, Dimeric Ring and 1D Chain from a Branched Tripodal Ligand
Liu, Yu; Pan, Mei; Li, Kang; Yan, Cheng; Shen, Yong; Zhao, Cun-Yuan; Wang, Wei; Su, Cheng-Yong; Crystal Growth & Design 11 (2011) 4876–; doi:10.1021/cg200701j

data_4501105
_publ_section_title
;
 Metal-Directed Assembly of Hexameric Ring, Dimeric Ring and 1D Chain from
 a Branched Tripodal Ligand
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4876
_journal_paper_doi               10.1021/cg200701j
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C54 H60 Cl2 N14 Ni2 O18'
_chemical_formula_weight         1381.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.68
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.976(3)
_cell_length_b                   18.312(4)
_cell_length_c                   12.976(4)
_cell_measurement_reflns_used    4163
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.132
_cell_measurement_theta_min      2.152
_cell_volume                     3077.0(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0740
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13933
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  0.7995
_exptl_absorpt_correction_T_min  0.6962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6514
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1150P)^2^+2.7438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1726
_refine_ls_wR_factor_ref         0.2158
_reflns_number_gt                3869
_reflns_number_total             6514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200701j_si_002.cif
_cod_data_source_block           Ni-ClO4
_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        3076.8(13)
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               4501105