Selective formation of rectangular grid coordination polymers with grid dimensions 10 ×15, 10 ×20 and 15 ×20 Å
Biradha, Kumar; Fujita, Makoto; Chemical Communications  (2001) 15–; doi:10.1039/b007014i

data_7111113
_publ_section_title
;
 Selective formation of rectangular grid coordination polymers with grid
 dimensions 10 \\times 15, 10 \\times 20 and 15 \\times 20 \%A
;
_journal_issue                   1
_journal_name_full               'Chemical Communications'
_journal_page_first              15
_journal_paper_doi               10.1039/b007014i
_journal_year                    2001
_chemical_formula_sum            'C80 H72 N6 Ni O6'
_chemical_formula_weight         1272.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   39.824(3)
_cell_length_b                   15.5840(9)
_cell_length_c                   11.2915(9)
_cell_measurement_temperature    193(2)
_cell_volume                     7007.7(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            42836
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.334
_exptl_absorpt_correction_T_max  0.9516
_exptl_absorpt_correction_T_min  0.9362
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         8301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.432
_refine_ls_shift/su_mean         0.023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0823P)^2^+10.3716P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.1864
_reflns_number_gt                6222
_reflns_number_total             8301
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b007014isup1.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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        7007.7(8)
_cod_original_sg_symbol_H-M      Pnna
_cod_database_code               7111113