Self-assembly of a one-dimensional iron(II) coordination polymer with <i>p</i>-phenylenebis(picolinaldimine)
Collins, Sibrina N.; Krause, Jeanette A.; Regis, Morrisa; Ball, P. J.; Connick, William B.; Acta Crystallographica Section C 63 (2007) m528–m530; doi:10.1107/S0108270107040796

data_2016261
_publ_section_title
;
 Self-assembly of a one-dimensional iron(II) coordination polymer with
 <i>p</i>-phenylenebis(picolinaldimine)
;
_journal_coeditor_code           GZ3097
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m528
_journal_page_last               m530
_journal_paper_doi               10.1107/S0108270107040796
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Fe Cl2 (C18 H14 N4)], 2C H4 O'
_chemical_formula_moiety         'C18 H14 Cl2 Fe N4, 2(C H4 O)'
_chemical_formula_sum            'C20 H22 Cl2 Fe N4 O2'
_chemical_formula_weight         477.17
_chemical_name_systematic
;
catena-Poly[[[dichloridoiron(II)]-\m-N,N'-bis(2-pyridylmethylene)benzene-\
1,4-diamine] methanol solvate]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 128.152(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.646(3)
_cell_length_b                   9.3893(13)
_cell_length_c                   13.4869(19)
_cell_measurement_reflns_used    3685
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.76
_cell_measurement_theta_min      2.74
_cell_volume                     2055.9(5)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL and DIAMOND (Brandenburg, 2007)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2003)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0.75
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Platinum 200'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Si-<111> channel cut crystal'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77500
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14014
_diffrn_reflns_theta_full        31.10
_diffrn_reflns_theta_max         31.10
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_T_max  0.9873
_exptl_absorpt_correction_T_min  0.9565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.765
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         2546
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0673P)^2^+3.4071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1260
_reflns_number_gt                2096
_reflns_number_total             2546
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            gz3097.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2016261
_cod_database_fobs_code          2016261