Coexisting covalent and non-covalent planar networks in the crystal structures of {[M(bipy)2(NO3)2]·arene}n (M = Ni, 1; Co, 2; arene = chlorobenzene, o-dichlorobenzene, benzene, nitrobenzene, toluene or anisole) †
Biradha, Kumar; Mondal, Arunendu; Moulton, Brian; Zaworotko, Michael J.; Journal of the Chemical Society, Dalton Transactions  (2000) 3837–; doi:10.1039/b003733h

data_7009807
_publ_section_title
;
 Coexisting covalent and non-covalent planar networks in the crystal
 structures of {[M(bipy)2(NO3)2]&#x00B7;arene}n (M&#x2005;=&#x2005;Ni,
 1; Co, 2; arene&#x2005;=&#x2005;chlorobenzene, o-dichlorobenzene,
 benzene, nitrobenzene, toluene or anisole)&#x200A;&#x2020;
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3837
_journal_paper_doi               10.1039/b003733h
_journal_year                    2000
_chemical_formula_sum            'C41 H40 Co N6 O9'
_chemical_formula_weight         819.72
_chemical_name_common            2-3PhOMe
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.8114(11)
_cell_length_b                   15.4407(7)
_cell_length_c                   11.4207(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4022.6(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25154
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.489
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_F_000             1708
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.37(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.134
_refine_ls_goodness_of_fit_obs   1.205
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         7759
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.134
_refine_ls_restrained_S_obs      1.205
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_obs          0.0502
_refine_ls_shift/esd_max         0.339
_refine_ls_shift/esd_mean        0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1609
_refine_ls_wR_factor_obs         0.1501
_reflns_number_observed          6067
_reflns_number_total             7759
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b003733h.txt
_cod_data_source_block           2-3PhOMe
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^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^)+(0.1000P)^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_database_code               7009807