The influence of hydrogen bonding on the structure of zinc co-ordination polymers †
Burrows, Andrew D.; Harrington, Ross W.; Mahon, Mary F.; Price, Caroline E.; Journal of the Chemical Society, Dalton Transactions  (2000) 3845–; doi:10.1039/b003210g

data_7009734
_publ_section_title
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 The influence of hydrogen bonding on the structure of zinc
 co-ordination polymers&#x200A;&#x2020;
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_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3845
_journal_paper_doi               10.1039/b003210g
_journal_year                    2000
_chemical_formula_sum            'C10 H14 N4 O5 S2 Zn'
_chemical_formula_weight         399.74
_chemical_name_systematic
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  ?
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_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
_cell_angle_alpha                90.00
_cell_angle_beta                 94.50(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.257(3)
_cell_length_b                   9.7950(10)
_cell_length_c                   16.303(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3224.8(8)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3099
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.808
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_F_000             1632
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.805
_refine_ls_goodness_of_fit_obs   0.847
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         2835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.817
_refine_ls_restrained_S_obs      0.847
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_obs          0.0309
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1049
_refine_ls_wR_factor_obs         0.0964
_reflns_number_observed          2271
_reflns_number_total             2840
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b003210g.txt
_cod_data_source_block           compound4
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7009734