Weak interactions in chain polymers [<i>M</i>(μ-<i>X</i>)~2~<i>L</i>~2~]~{∞~} (<i>M</i> = Zn, Cd; <i>X</i> = Cl, Br; <i>L</i> = substituted pyridine) ‒ an electron density study
Wang, Ruimin; Lehmann, Christian W.; Englert, Ulli; Acta Crystallographica Section B 65 (2009) 600–611; doi:10.1107/S0108768109028626

data_2104472
_publ_section_title
;
 Weak interactions in chain polymers
 [<i>M</i>(\m-<i>X</i>)~2~<i>L</i>~2~]~{\\infty ~} (<i>M</i> = Zn, Cd;
 <i>X</i> = Cl, Br; <i>L</i> = substituted pyridine) -- an electron
 density study
;
_journal_coeditor_code           SO5025
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              600
_journal_page_last               611
_journal_paper_doi               10.1107/S0108768109028626
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C10 H6 Cl6 N2 Zn'
_chemical_formula_sum            'C10 H6 Cl6 N2 Zn'
_chemical_formula_weight         432.24
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           117
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 -2ab'
_symmetry_space_group_name_H-M   'P -4 b 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.7958(4)
_cell_length_b                   13.7958(4)
_cell_length_c                   3.6371(2)
_cell_measurement_reflns_used    7837
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.58
_cell_measurement_theta_min      2.95
_cell_volume                     692.23(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\w 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  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            54172
_diffrn_reflns_theta_full        54.42
_diffrn_reflns_theta_max         54.42
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    2.914
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_correction_T_min  0.241
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'J. De Meulenaer, H. Tompa, Acta Crystallogr. 19 (1965) 1014.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.074
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.385
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.014(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         4347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0210P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0494
_reflns_number_gt                3850
_reflns_number_total             4347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            so5025.cif
_cod_data_source_block           comp1iam
_cod_database_code               2104472
_cod_database_fobs_code          2104472