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_4311357
_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            'C16 H21 Co2 N9 O'
_chemical_formula_weight         473.28
_chemical_name_common            'cobalt(II) imidazolate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c 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            8
_cell_length_a                   15.173(4)
_cell_length_b                   15.173(4)
_cell_length_c                   19.089(5)
_cell_measurement_temperature    298(2)
_cell_volume                     4395(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_sigmaI/netI    0.0888
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20989
_diffrn_reflns_theta_full        27.32
_diffrn_reflns_theta_max         27.32
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  '5 Sec.'
_exptl_absorpt_coefficient_mu    1.534
_exptl_absorpt_correction_T_max  0.62
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   'empirical used sadabs'
_exptl_crystal_colour            Violet
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         4912
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0562
_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^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1575
_reflns_number_gt                2194
_reflns_number_total             4912
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049713zsi20040511_035759_2.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        4394.8(19)
_cod_database_code               4311357