Second ligands-assisted structural variation of entangled coordination polymers with polycatenated or polythreaded features
Hu, Feilong; Zou, Huahong; Zhao, Xuebo; Mi, Yan; Luo, Caili; Wang, Yunxiao; CrystEngComm 15 (2013) 1068–; doi:10.1039/c2ce26165k

data_7208907
_publ_section_title
;
 Second ligands-assisted structural variation of entangled coordination
 polymers with polycatenated or polythreaded features
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1068
_journal_paper_doi               10.1039/c2ce26165k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C51 H47 N5 Ni2 O15'
_chemical_formula_weight         1087.36
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.100(3)
_cell_angle_beta                 73.721(3)
_cell_angle_gamma                70.836(3)
_cell_formula_units_Z            2
_cell_length_a                   12.215(3)
_cell_length_b                   14.940(4)
_cell_length_c                   15.929(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2630.2(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0951
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15921
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  0.8912
_exptl_absorpt_correction_T_min  0.8586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         9796
_refine_ls_number_restraints     286
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+2.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1586
_reflns_number_gt                5429
_reflns_number_total             9796
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26165k.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        2630.1(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7208907