Coordination polymers constructed by 1,3-bi(4-pyridyl)propane with four different conformations and 2,2′-dinitro-4,4′-biphenyldicarboxylate ligands: the effects of metal ions
Li, Baiyan; Li, Guanghua; Liu, Dan; Peng, Yu; Zhou, Xiaojing; Hua, Jia; Shi, Zhan; Feng, Shouhua; CrystEngComm 13 (2011) 1291–; doi:10.1039/c0ce00252f

data_7205210
_publ_section_title
;
 Coordination polymers constructed by 1,3-bi(4-pyridyl)propane with
 four different conformations and
 2,2&#x2032;-dinitro-4,4&#x2032;-biphenyldicarboxylate ligands: the
 effects of metal ions
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1291
_journal_paper_doi               10.1039/c0ce00252f
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C82 H62.50 Co4 N12 O37.25'
_chemical_formula_sum            'C82 H62.5 Co4 N12 O37.25'
_chemical_formula_weight         2047.66
_chemical_melting_point          ?
_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                89.88(3)
_cell_angle_beta                 89.88(3)
_cell_angle_gamma                65.10(3)
_cell_formula_units_Z            2
_cell_length_a                   14.381(3)
_cell_length_b                   16.173(3)
_cell_length_c                   21.049(4)
_cell_measurement_reflns_used    15290
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.99
_cell_volume                     4440.6(18)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34891
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2089
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.239
_refine_diff_density_min         -1.225
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1240
_refine_ls_number_reflns         15290
_refine_ls_number_restraints     184
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0713P)^2^+31.0869P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1918
_refine_ls_wR_factor_ref         0.2008
_reflns_number_gt                12280
_reflns_number_total             15290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00252F.TXT
_cod_data_source_block           Compound-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4440.3(15)
_cod_original_sg_symbol_H-M      p-1
_cod_original_formula_sum        'C82 H62.50 Co4 N12 O37.25'
_cod_database_code               7205210