Covalent and noncovalent interpenetrating planar networks in the crystal structure of {[Ni(4,4′-bipyridine)2(NO3)2·2pyrene}n
Biradha, Kumar; Domasevitch, Konstantin V.; Moulton, Brian; Seward, Corey; Zaworotko, Michael J.; Chemical Communications  (1999) 1327–; doi:10.1039/a901311c

data_7110495
_publ_section_title
;
 Covalent and noncovalent interpenetrating planar networks in the crystal
 structure of {[Ni(4,4&#x2032;-bipyridine)2(NO3)2&#x00B7;2pyrene}n
;
_journal_issue                   14
_journal_name_full               'Chemical Communications'
_journal_page_first              1327
_journal_paper_doi               10.1039/a901311c
_journal_year                    1999
_chemical_formula_sum            'C52 H36 N6 Ni O6'
_chemical_formula_weight         899.58
_chemical_name_systematic
; 
 bis(4,4'-bipyridine)dinitratonickel(II) 1:2 complex with pyrene
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.9560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3602(6)
_cell_length_b                   22.7707(13)
_cell_length_c                   15.8580(9)
_cell_measurement_temperature    200(2)
_cell_volume                     4092.4(4)
_computing_data_reduction        'SAINT Siemens'
_computing_molecular_graphics    'Cerius2, v.3.8'
_computing_publication_material  SHELXL-92
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'SMART CCD Siemens'
_diffrn_measurement_method       'thetha 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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20321
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         0.89
_exptl_absorpt_coefficient_mu    0.538
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       prism
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.48(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.017
_refine_ls_goodness_of_fit_obs   1.114
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1172
_refine_ls_number_reflns         14277
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.124
_refine_ls_restrained_S_obs      1.114
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_obs          0.0409
_refine_ls_shift/esd_max         0.008
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1250
_refine_ls_wR_factor_obs         0.1031
_reflns_number_observed          10600
_reflns_number_total             15136
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            901311csup1.cif
_cod_data_source_block           cs057
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pn
_cod_database_code               7110495