Knotted Network Consisting of 3-Threads and a Zwitterionic One-Dimensional Polymorphs of trans-3-(3-Pyridyl)acrylate of Cobalt and Nickel, MII(C8H6NO2)2(H2O)2
Kurmoo, Mohamedally; Estournès, Claude; Oka, Yoshimi; Kumagai, Hitoshi; Inoue, Katsuya; Inorganic Chemistry 44 (2005) 217–224; doi:10.1021/ic0488536

data_4308386
_publ_section_title
;
 Knotted Network Consisting of 3-Threads and a Zwitterionic One-Dimensional
 Polymorphs of trans-3-(3-Pyridyl)acrylate of Cobalt and Nickel,
 MII(C8H6NO2)2(H2O)2
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              217
_journal_page_last               224
_journal_paper_doi               10.1021/ic0488536
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C16 H16 Co N2 O6 '
_chemical_formula_sum            'C16 H16 Co N2 O6'
_chemical_formula_weight         391.25
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.246(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.029
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_diffrn_reflns_limit_h_min       -22
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_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9190
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_refine_diff_density_max         0.56
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3611
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.0013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1223
_reflns_number_gt                2803
_reflns_number_total             3611
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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_cod_data_source_file            ic0488536si20040820_075833_1.cif
_cod_data_source_block           Co120
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_geom_hbond_site_distance_dh' replaced with
'_geom_hbond_distance_DH' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_hbond_site_distance_ha' replaced with
'_geom_hbond_distance_HA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_hbond_site_distance_da' replaced with
'_geom_hbond_distance_DA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
;
_cod_original_cell_volume        1599.0(7)
_cod_original_formula_sum        'C16 H16 Co N2 O6 '
_cod_database_code               4308386