Coordination Polymers of Dicyanamide and Methylpyrazine: Syntheses, Structures, and Magnetic Properties
Kutasi, Anna M.; Harris, Alexander R.; Batten, Stuart R.; Moubaraki, Boujemaa; Murray, Keith S.; Crystal Growth & Design 4 (2004) 605–; doi:10.1021/cg049952x

data_4505414
_publ_contact_author
;
    Dr. S.R. Batten
    School of Chemistry
    Monash University 3800
    AUSTRALIA
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_publ_section_title
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 Coordination Polymers of Dicyanamide and Methylpyrazine:&#x2009;
 Syntheses, Structures, and Magnetic Properties
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              605
_journal_paper_doi               10.1021/cg049952x
_journal_volume                  4
_journal_year                    2004
_chemical_formula_sum            'C14 H14 N10 Ni O'
_chemical_formula_weight         397.06
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_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            4
_cell_length_a                   13.6754(6)
_cell_length_b                   13.0449(4)
_cell_length_c                   9.2508(4)
_cell_measurement_temperature    123(2)
_cell_volume                     1650.29(11)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12189
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    1.204
_exptl_absorpt_correction_T_max  0.8087
_exptl_absorpt_correction_T_min  0.7292
_exptl_absorpt_correction_type   Face-indexed
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.225
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0547P)^2^+1.6956P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1127
_reflns_number_gt                2113
_reflns_number_total             2500
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg049952xsi20040130_120805.cif
_cod_data_source_block           compound2
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Pnna
_cod_database_code               4505414