Structural diversity in two-dimensional coordination polymers constructed from simple building-blocks; a rare example of coordination polymer polymorphs structurally characterised from multiple crystals.
Barnett, Sarah A.; Blake, Alexander J.; Champness, Neil R.; Wilson, Claire; Dalton transactions (Cambridge, England : 2003)  (2005) 3852–3861; doi:10.1039/b509294a

data_7008822
_publ_section_title
;
 Structural diversity in two-dimensional coordination polymers
 constructed from simple building-blocks; a rare example of
 coordination polymer polymorphs structurally characterised from
 multiple crystals.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3852
_journal_page_last               3861
_journal_paper_doi               10.1039/b509294a
_journal_year                    2005
_chemical_formula_moiety         'C8 H8 Cd N6 O6'
_chemical_formula_sum            'C8 H8 Cd N6 O6'
_chemical_formula_weight         396.60
_chemical_name_common            'Cadmium (ii) bis-nitrate-bis-pyrimidine'
_chemical_name_systematic
;
Cadmium (II) bis-nitrate-bis-pyrimidine
;
_space_group_IT_number           29
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_symmetry_space_group_name_H-M   'P c a 21'
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_atom_sites_solution_secondary   'difference Fourier synthesis'
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_cell_length_c                   10.7350(10)
_cell_measurement_reflns_used    4267
_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      2.07
_cell_volume                     1186.8(2)
_computing_cell_refinement       'SAINT version 6.01 (Bruker, 1999a)'
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_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC version 5.03 (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97;PLATON (Spek, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       omega
_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  0.028
_diffrn_reflns_av_sigmaI/netI    0.016
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_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_theta_max         28.76
_diffrn_reflns_theta_min         2.58
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_exptl_absorpt_coefficient_mu    1.884
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999b)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       dodecahedron
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.24
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_refine_diff_density_max         0.44
_refine_diff_density_min         -0.39
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876--881'
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_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2691
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_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0192
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0290P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0477
_refine_ls_wR_factor_ref         0.0487
_reflns_number_gt                2460
_reflns_number_total             2691
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b509294a.txt
_cod_data_source_block           Compound_4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times).

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0290P)^2^] 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^)+(0.0290P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

'_atom_sites_solution_hydrogens' value 'placed geometrically' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        1186.9(4)
_cod_original_sg_symbol_H-M      Pca2(1)
_cod_database_code               7008822