Triply interpenetrated (3,4)- and (3,5)-connected binodal metal‒organic networks prepared from 1,3,5-benzenetrisbenzoate and 4,4′-bipyridyl
Heck, Romain; Bacsa, John; Warren, John E.; Rosseinsky, Matthew J.; Bradshaw, Darren; CrystEngComm 10 (2008) 1687–; doi:10.1039/b815423f

data_7202461
_publ_section_title
;
 Triply interpenetrated (3,4)- and (3,5)-connected binodal
 metal--organic networks prepared from 1,3,5-benzenetrisbenzoate and
 4,4&#x2032;-bipyridyl
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1687
_journal_paper_doi               10.1039/b815423f
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C74 H48 N4 Ni2 O12'
_chemical_formula_weight         1302.58
_chemical_name_common            MJR458
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.872(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4662(18)
_cell_length_b                   30.099(4)
_cell_length_c                   16.497(2)
_cell_measurement_reflns_used    2131
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.88
_cell_measurement_theta_min      2.33
_cell_volume                     7179.3(16)
_computing_cell_refinement       'APEXII (Bruker, 2004)'
_computing_data_collection       'APEXII (Bruker, 2004)'
_computing_data_reduction        'APEXII (Bruker, 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 diffractometer with APEX detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Daresbury SRS, Station 16.2SMX'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.67100
_diffrn_reflns_av_R_equivalents  0.1024
_diffrn_reflns_av_sigmaI/netI    0.1098
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31162
_diffrn_reflns_theta_full        21.15
_diffrn_reflns_theta_max         21.15
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  0.9942
_exptl_absorpt_correction_T_min  0.9714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008-1 (Bruker, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.189
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     894
_refine_ls_number_reflns         9274
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0764
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1051P)^2^+0.1652P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1901
_refine_ls_wR_factor_ref         0.2074
_reflns_number_gt                5805
_reflns_number_total             9277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b815423f.txt
_cod_data_source_block           mjr458
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        7179.2(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7202461