Two Polymorphs of Cobalt(II) Imidazolate Polymers Synthesized Solvothermally by Using One Organic Template N,N-Dimethylacetamide
Yun-Qi Tian; Zhen-Xia Chen; Lin-Hong Weng; Hui-Bin Guo; Song Gao; Dong Yuan Zhao; Inorganic Chemistry 43 (2004) 4631–4635; doi:10.1021/ic049713z

data_4311358
_publ_contact_author_address
;
    Department of Chemistry 
    Liaoning University
    Shenyang 110036
    P.R.China
;
_publ_contact_author_email       ytian588@sina.com.cn
_publ_contact_author_fax         86(024)3314502
_publ_contact_author_phone       86(024)3593522
_publ_section_title
;
 Two Polymorphs of Cobalt(II) Imidazolate Polymers Synthesized
 Solvothermally by Using One Organic Template N,N-Dimethylacetamide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4631
_journal_page_last               4635
_journal_paper_doi               10.1021/ic049713z
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C18 H23 Co2 N8 O'
_chemical_formula_weight         485.30
_chemical_name_common            'cobalt(II) imidazolate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
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_symmetry_space_group_name_Hall  '-P 2ac 2ab'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
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_cell_length_b                   15.9253(19)
_cell_length_c                   18.475(2)
_cell_measurement_temperature    298(2)
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_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_sigmaI/netI    0.0682
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_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22449
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  '10 Sec'
_exptl_absorpt_coefficient_mu    1.435
_exptl_absorpt_correction_T_max  0.58
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   'empirical used sadabs'
_exptl_crystal_colour            Violet
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.00011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         5137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0088P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                2844
_reflns_number_total             5137
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049713zsi20040511_035759_3.cif
_cod_data_source_block           7'
_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 
;
_cod_original_cell_volume        4699.0(10)
_cod_database_code               4311358