1-D Cobalt(II) Spin Transition Compound with Strong Interchain Interaction: [Co(pyterpy)Cl2].X
Shinya Hayami; Koichiro Hashiguchi; Gergely Juhász; Masaaki Ohba; Hisashi Ōkawa; Yonezo Maeda; Kenichi Kato; Keiichi Osaka; Masaki Takata; Katsuya Inoue; Inorganic Chemistry 43 (2004) 4124–4126; doi:10.1021/ic049509b

data_4311244
_publ_section_title
;
 1-D Cobalt(II) Spin Transition Compound with Strong Interchain
 Interaction: [Co(pyterpy)Cl2].X
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4124
_journal_page_last               4126
_journal_paper_doi               10.1021/ic049509b
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C21 H18 Cl2 Co N4 O'
_chemical_formula_weight         472.24
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_audit_creation_date             'Wed Apr 14 20:07:51 2004'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 103.750(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.227(4)
_cell_length_b                   11.267(4)
_cell_length_c                   16.090(6)
_cell_measurement_reflns_used    4973
_cell_measurement_temperature    110
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1977.0(12)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9864
_diffrn_measured_fraction_theta_max 0.9864
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            340
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.159
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.770
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     267
_refine_ls_number_reflns         2909
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.08600(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                2909
_reflns_number_total             4493
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ic049509bsi20040517_024402.cif
_cod_data_source_block           '_SH2'
_cod_depositor_comments
;
 The following values were removed from the '_geom_hbond' loop since
 they were incomprehensible:
 # N(1) Cl(1) 3.262(2) . . . 0.2334 0.6510 0.4105 no
 # N(1) N(2) 2.622 . . . 0.1664 0.6949 0.3931 no
 # N(2) Cl(1) 3.231 . . . 0.1390 0.7124 0.5307 no
 # N(2) N(1) 2.622 . . . 0.1339 0.7160 0.4341 no

 Antanas Vaitkus,
 2017-03-03

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        1976.9583
_cod_original_formula_sum        'C21 H18 Cl2 Co N4 O '
_cod_database_code               4311244