#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:54:37 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179603 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/67/4506747.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4506747
loop_
_publ_author_name
'Tao, Tao'
'Lei, Yan-Hua'
'Peng, Yu-Xin'
'Wang, Ying'
'Huang, Wei'
'Chen, Zhao-Xu'
'You, Xiao-Zeng'
_publ_section_title
;
 The First Observation of One-Dimensional Naphthalenediimidato-Based
 Transition-Metal Coordination Polymers: Syntheses, Crystal Structures and
 Properties
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4580
_journal_paper_doi               10.1021/cg300776y
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C14 H10 N4 Ni O4'
_chemical_formula_sum            'C14 H10 N4 Ni O4'
_chemical_formula_weight         356.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.3699(8)
_cell_length_b                   10.6670(17)
_cell_length_c                   10.8909(17)
_cell_measurement_reflns_used    898
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.196
_cell_measurement_theta_min      3.751
_cell_volume                     623.84(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3625
_diffrn_reflns_theta_full        28.18
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.586
_exptl_absorpt_correction_T_max  0.8575
_exptl_absorpt_correction_T_min  0.8085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         796
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0437P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                579
_reflns_number_total             796
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300776y_si_002.cif
_cod_data_source_block           P5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_original_sg_symbol_H-M      Pbam
_cod_database_code               4506747
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni 0.0000 0.5000 0.5000 0.0242(2) Uani 1 4 d S
C1 C 0.1747(4) 0.5709(2) 0.2653(2) 0.0258(5) Uani 1 1 d .
C2 C 0.1797(4) 0.5708(2) 0.12884(19) 0.0200(5) Uani 1 1 d .
C3 C 0.0000 0.5000 0.0642(3) 0.0187(6) Uani 1 2 d S
C4 C 0.3552(4) 0.6378(2) 0.0641(2) 0.0245(5) Uani 1 1 d .
H4 H 0.4752 0.6836 0.1063 0.029 Uiso 1 1 calc R
N1 N 0.0000 0.5000 0.3250(2) 0.0239(6) Uani 1 2 d S
N2 N 0.2356(6) 0.3651(3) 0.5000 0.0310(7) Uani 1 2 d S
H2A H 0.3756 0.3900 0.4637 0.047 Uiso 0.50 1 calc PR
H2B H 0.1725 0.3001 0.4593 0.047 Uiso 0.50 1 calc PR
H2C H 0.2682 0.3425 0.5770 0.047 Uiso 0.50 1 calc PR
O1 O 0.3254(3) 0.63460(18) 0.32361(15) 0.0370(5) Uani 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.0257(3) 0.0355(4) 0.0113(3) 0.000 0.000 0.0028(3)
C1 0.0262(13) 0.0335(14) 0.0178(12) -0.0008(10) -0.0034(10) 0.0040(11)
C2 0.0202(11) 0.0242(12) 0.0156(11) -0.0009(9) -0.0007(9) 0.0002(10)
C3 0.0200(15) 0.0209(16) 0.0152(15) 0.000 0.000 0.0026(15)
C4 0.0236(13) 0.0265(13) 0.0235(12) -0.0038(10) -0.0027(10) -0.0019(10)
N1 0.0252(14) 0.0339(16) 0.0126(12) 0.000 0.000 0.0021(13)
N2 0.0318(17) 0.0417(19) 0.0194(14) 0.000 0.000 0.0025(14)
O1 0.0382(11) 0.0512(12) 0.0216(9) -0.0073(8) -0.0061(8) -0.0107(9)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Ni1 N1 180.0 5_566 .
N1 Ni1 N2 90.0 5_566 .
N1 Ni1 N2 90.0 . .
N1 Ni1 N2 90.0 5_566 5_566
N1 Ni1 N2 90.0 . 5_566
N2 Ni1 N2 180.000(1) . 5_566
O1 C1 N1 120.7(2) . .
O1 C1 C2 120.2(2) . .
N1 C1 C2 119.1(2) . .
C4 C2 C3 119.3(2) . .
C4 C2 C1 121.6(2) . .
C3 C2 C1 119.1(2) . .
C3 C3 C2 119.88(14) 5_565 .
C3 C3 C2 119.88(14) 5_565 2_565
C2 C3 C2 120.2(3) . 2_565
C2 C4 C4 120.80(13) . 6
C2 C4 H4 119.6 . .
C4 C4 H4 119.6 6 .
C1 N1 C1 123.4(3) 2_565 .
C1 N1 Ni1 118.31(14) 2_565 .
C1 N1 Ni1 118.31(14) . .
Ni1 N2 H2A 109.5 . .
Ni1 N2 H2B 109.5 . .
H2A N2 H2B 109.5 . .
Ni1 N2 H2C 109.5 . .
H2A N2 H2C 109.5 . .
H2B N2 H2C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 1.906(3) 5_566
Ni1 N1 1.906(3) .
Ni1 N2 1.916(3) .
Ni1 N2 1.916(3) 5_566
C1 O1 1.233(3) .
C1 N1 1.369(3) .
C1 C2 1.487(3) .
C2 C4 1.377(3) .
C2 C3 1.413(3) .
C3 C3 1.398(6) 5_565
C3 C2 1.413(3) 2_565
C4 C4 1.397(4) 6
C4 H4 0.9300 .
N1 C1 1.369(3) 2_565
N2 H2A 0.8900 .
N2 H2B 0.8900 .
N2 H2C 0.8900 .
