A Chain of Changes: Influence of Noncovalent Interactions on the One-Dimensional Structures of Nickel(II) Dicarboxylate Coordination Polymers with Chelating Aromatic Amine Ligands
YongBok Go; Xiqu Wang; Ekaterina V. Anokhina; Allan J. Jacobson; Inorganic Chemistry 43 (2004) 5360–5367; doi:10.1021/ic049341u

data_4311819
_publ_contact_author_address
;Department of Chemistry
University of Houston
Houston, TX 77204-5003
;
_publ_contact_author_email       ajjcob@uh.edu
_publ_contact_author_fax         713-743-2787
_publ_contact_author_name        'Allan J. Jacobson'
_publ_contact_author_phone       713-743-2785
_publ_section_title
;
 A Chain of Changes: Influence of Noncovalent Interactions on the
 One-Dimensional Structures of Nickel(II) Dicarboxylate Coordination
 Polymers with Chelating Aromatic Amine Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5360
_journal_page_last               5367
_journal_paper_doi               10.1021/ic049341u
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C20 H12 N2 Ni O4'
_chemical_formula_weight         403.03
_chemical_name_systematic
;
 ?
;
_space_group_IT_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                 95.4370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5589(6)
_cell_length_b                   12.6776(8)
_cell_length_c                   13.5121(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1630.08(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'SIMENS SMART/CCD'
_diffrn_measurement_method       'narrow frame'
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9748
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  'Tmin/Tmax ratio 0.8698'
_exptl_absorpt_correction_T_min  'Tmin/Tmax ratio 0.8698'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0289
_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/[\s^2^(Fo^2^)+(0.0371P)^2^+0.6800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0744
_reflns_number_gt                3065
_reflns_number_total             3713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049341usi20040519_043211_2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'multiscan' changed to 'multi-scan'
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_sg_symbol_H-M      'P 21/n'
_cod_database_code               4311819