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_4308387
_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           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                66.552(3)
_cell_angle_beta                 81.306(2)
_cell_angle_gamma                84.953(2)
_cell_formula_units_Z            2
_cell_length_a                   7.620(1)
_cell_length_b                   9.644(2)
_cell_length_c                   11.978(2)
_cell_measurement_temperature    273.2
_cell_volume                     797.9(2)
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
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_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.8870
_diffrn_measured_fraction_theta_max 0.8870
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            297
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_exptl_absorpt_coefficient_mu    1.113
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_size_max          0.000
_exptl_crystal_size_mid          0.000
_exptl_crystal_size_min          0.000
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.312
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3508
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.0317
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.10700(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1680
_reflns_number_gt                3255
_reflns_number_total             3508
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_duplicate_entry             4300968
_cod_data_source_file            ic0488536si20040820_075833_2.cif
_cod_data_source_block           mk10
_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_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C16 H16 Co N2 O6 '
_cod_database_code               4308387