Diversity of coordination modes in the polymers based on 3,3′,4,4′-biphenylcarboxylate ligand
Du, Xiao-Di; Xiao, Hong-Ping; Zhou, Xin-Hui; Wu, Tao; You, Xiao-Zeng; Journal of Solid State Chemistry 183 (2010) 1464–1472; doi:10.1016/j.jssc.2010.04.029

data_1563577
_publ_section_title
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 Diversity of coordination modes in the polymers based on
 3,3&#x2032;,4,4&#x2032;-biphenylcarboxylate ligand
;
_journal_issue                   6
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1464
_journal_page_last               1472
_journal_paper_doi               10.1016/j.jssc.2010.04.029
_journal_volume                  183
_journal_year                    2010
_chemical_formula_moiety         'C13 H11 N Ni O6'
_chemical_formula_sum            'C13 H11 N Ni O6'
_chemical_formula_weight         335.94
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 122.601(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.462(2)
_cell_length_b                   21.421(6)
_cell_length_c                   9.2465(18)
_cell_measurement_reflns_used    1880
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.51
_cell_measurement_theta_min      2.78
_cell_volume                     1245.1(6)
_computing_cell_refinement       'SMART; Bruker, 2000'
_computing_data_collection       'SMART; Bruker, 2000'
_computing_data_reduction        'SAINT; Bruker, 2000'
_computing_molecular_graphics    'SHELXTL; Bruker, 2000'
_computing_publication_material  'SHELXTL; Bruker, 2000'
_computing_structure_refinement  'SHELXTL; Bruker, 2000'
_computing_structure_solution    'SHELXTL; Bruker, 2000'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker smart apex II CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6156
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.587
_exptl_absorpt_correction_T_max  0.7967
_exptl_absorpt_correction_T_min  0.7019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       virgulate
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.259
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.259
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0902
_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^)+(0.0557P)^2^+12.0183P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2092
_refine_ls_wR_factor_ref         0.2131
_reflns_number_gt                2033
_reflns_number_total             2205
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-1464.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        1245.1(5)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1563577