Crystal structure of poly[aqua[μ-1,1'-(9,9-dimethyl-9<i>H</i>-fluoren-2,7-diyl)di-1<i>H</i>-imidazole](μ-naphthalene-1,4-dicarboxylato)nickel(II)]
Zou, Hengye; Qi, Yanjuan; Acta Crystallographica Section E 70 (2014) m324–m325; doi:10.1107/S1600536814017681

data_2239886
_publ_section_title
;
 Crystal structure of
 poly[aqua[\m-1,1'-(9,9-dimethyl-9<i>H</i>-fluoren-2,7-diyl)di-1<i>H</i>-imidazole](\m-naphthalene-1,4-dicarboxylato)nickel(II)]
;
_journal_coeditor_code           NC2327
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m324
_journal_page_last               m325
_journal_paper_doi               10.1107/S1600536814017681
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Ni (C12 H6 O4) (C21 H18 N4) (H2 O)]'
_chemical_formula_moiety         'C33 H26 N4 Ni O5'
_chemical_formula_sum            'C33 H26 N4 Ni O5'
_chemical_formula_weight         617.29
_chemical_name_systematic
;
Poly[aqua[\m-1,1'-(9,9-dimethyl-9<i>H</i>-fluoren-2,7-diyl)di-1<i>H</i>-\
imidazole](\m-naphthalene-1,4-dicarboxylato)nickel(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 93.458(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1696(17)
_cell_length_b                   16.161(2)
_cell_length_c                   16.004(2)
_cell_measurement_reflns_used    7293
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.84
_cell_measurement_theta_min      1.68
_cell_volume                     2883.7(7)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'APEX2 (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker SMART APEXII 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  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18236
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.243
_refine_diff_density_min         -0.796
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         7043
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0959P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1668
_reflns_number_gt                4614
_reflns_number_total             7043
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nc2327sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        2883.6(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2239886
_cod_database_fobs_code          2239886