<i>catena</i>-Poly[dibromozinc(II)-μ-ethylenediamine-<i>N</i>:<i>N</i>']: resolution of structural anomalies resulting from the interpretation of vibrational spectra
Pritchard, Robin G.; Eaton, Nicola; McDonald, Stephen; Strickland, Phillip; Acta Crystallographica Section C 57 (2001) 672–673; doi:10.1107/S0108270101000567

data_2012041
_publ_section_title
;
 <i>catena</i>-Poly[dibromozinc(II)-\m-ethylenediamine-<i>N</i>:<i>N</i>']:
 resolution of structural anomalies resulting from the interpretation
 of vibrational spectra
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              672
_journal_page_last               673
_journal_paper_doi               10.1107/S0108270101000567
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Zn Br2 (C2 H8 N2)]'
_chemical_formula_sum            'C2 H8 Br2 N2 Zn'
_chemical_formula_weight         285.29
_chemical_name_systematic
;
catena-Poly[dibromozinc(II)-\m-ethylenediamine-N:N']
;
_space_group_IT_number           46
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2a'
_symmetry_space_group_name_H-M   'I m a 2'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.270(4)
_cell_length_b                   7.2111(17)
_cell_length_c                   10.025(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.2
_cell_measurement_theta_min      8.3
_cell_volume                     1393.1(8)
_computing_cell_refinement       'please give details'
_computing_data_collection       'please give details'
_computing_data_reduction        'please give details'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full .483
_diffrn_measured_fraction_theta_max .483
_diffrn_measurement_device_type  'scintillation counter'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .075
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1206
_diffrn_reflns_theta_full        64.98
_diffrn_reflns_theta_max         64.98
_diffrn_reflns_theta_min         4.59
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    17.47
_exptl_absorpt_correction_T_max  .174
_exptl_absorpt_correction_T_min  .062
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
_refine_diff_density_max         1.22
_refine_diff_density_min         -1.44
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .12(14)
_refine_ls_extinction_coef       .00034(4)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         631
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_refine_ls_R_factor_gt           .053
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1171P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .151
_reflns_number_gt                565
_reflns_number_total             631
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1500.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2012041
_cod_database_fobs_code          2012041