Conformational control of ligands to create a finite metal‒organic cluster and an extended metal‒organic framework
Rajput, Lalit; Kim, Dongwook; Lah, Myoung Soo; CrystEngComm 15 (2013) 259–; doi:10.1039/c2ce26015h

data_7208868
_publ_section_title
;
 Conformational control of ligands to create a finite metal--organic
 cluster and an extended metal--organic framework
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              259
_journal_paper_doi               10.1039/c2ce26015h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C278 H328 N44 Ni14 O94'
_chemical_formula_weight         6611.78
_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                 106.71(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   41.121(8)
_cell_length_b                   20.457(4)
_cell_length_c                   39.436(8)
_cell_measurement_reflns_used    212798
_cell_measurement_temperature    96(2)
_cell_measurement_theta_max      35.90
_cell_measurement_theta_min      0.5313
_cell_volume                     31773(12)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    'Diamond 3'
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL-XL'
_computing_structure_solution    'Bruker SHELXTL-XS'
_diffrn_ambient_temperature      96(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'PLSII 2D bending magnet'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            93568
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_T_max  0.6969
_exptl_absorpt_correction_T_min  0.5901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             13792
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.33
_platon_squeeze_details
;
;
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2303
_refine_ls_number_reflns         26217
_refine_ls_number_restraints     177
_refine_ls_restrained_S_all      12.084
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0643
_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^)+(0.1267P)^2^+17.5868P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1933
_refine_ls_wR_factor_ref         0.2031
_reflns_number_gt                19568
_reflns_number_total             26217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26015h.txt
_cod_data_source_block           p12_006mo
_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 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        31773(11)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7208868