Crystal structure of catenapoly[diaqua-(μ 24,4′-bipyridine)-κ 2 N:N′)-bis(2,6-difluorobenzoate)-κO)nickel(II)] ethanol monosolvate, C28H30F4N2O8Ni
Hou-Qun, Yuan; Wei, Xiao; Chun-Yan, Hu; Guang-Ming, Bao; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 125–127; doi:10.1515/ncrs-2015-0057

data_8106803
_publ_section_title
;
 Crystal structure of catenapoly[diaqua-(\m 24,4&#x2032;-bipyridine)-\k 2
 N:N&#x2032;)-bis(2,6-difluorobenzoate)-\kO)nickel(II)] ethanol
 monosolvate, C28H30F4N2O8Ni
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              125
_journal_page_last               127
_journal_paper_doi               10.1515/ncrs-2015-0057
_journal_volume                  231
_journal_year                    2016
_chemical_formula_sum            'C28 H30 F4 N2 Ni O8'
_chemical_formula_weight         657.25
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 111.863(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.164(7)
_cell_length_b                   13.927(9)
_cell_length_c                   11.409(8)
_cell_measurement_reflns_used    3023
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      2.30
_cell_volume                     1498.8(18)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9246
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.9119
_exptl_absorpt_correction_T_min  0.8749
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0538P)^2^+0.1528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                2771
_reflns_number_total             3649
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2015-0057_suppl.cif
_cod_data_source_block           1
_cod_original_cell_volume        1498.9(18)
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               8106803