Improved synthesis and crystal structure of the flexible pillared layer porous coordination polymer: Ni(1,2-bis(4-pyridyl)ethylene)[Ni(CN)4]
Wong-Ng, W.; Culp, J. T.; Chen, Y. S.; Zavalij, P.; Espinal, L.; Siderius, D. W.; Allen, A. J.; Scheins, S.; Matranga, C.; CrystEngComm 15 (2013) 4684–; doi:10.1039/c3ce00017f

data_7210038
_publ_section_title
;
 Improved synthesis and crystal structure of the flexible pillared layer
 porous coordination polymer: Ni(1,2-bis(4-pyridyl)ethylene)[Ni(CN)4]
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              4684
_journal_paper_doi               10.1039/c3ce00017f
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C16 H10 N6 Ni2, C6 H5 N, C2 H6 O'
_chemical_formula_sum            'C24 H25 N7 Ni2 O3 S'
_chemical_formula_weight         608.99
_chemical_melting_point          ?
_chemical_name_common            Bpene
_chemical_name_systematic
;
?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 96.141(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5941(12)
_cell_length_b                   14.3621(12)
_cell_length_c                   14.2561(12)
_cell_measurement_temperature    100(2)
_cell_volume                     2767.4(4)
_computing_cell_refinement       'APEX2 (Bruker, 2010);SAINT(Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT(Bruker,2009);XPREF(Sheldrick, 2008)'
_computing_publication_material  'APEX2 (Bruker, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'BRUKER SMART APEX2 CCD'
_diffrn_measurement_method       'Phi Scans'
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.1102
_diffrn_reflns_av_sigmaI/netI    0.1084
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            76186
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         0.84
_exptl_absorpt_coefficient_mu    0.31
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.8043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS;(Sheldrick, 2003)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.016
_exptl_crystal_size_mid          0.011
_exptl_crystal_size_min          0.006
_refine_diff_density_max         1.211
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.0108(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         13373
_refine_ls_number_restraints     593
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1485
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                5064
_reflns_number_total             13373
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce00017f.txt
_cod_data_source_block           BpeneWongNg
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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_database_code               7210038