Crystal Structure and Magnetic Property of Two Novel 1-D Cobalt(II) Assemblies
Masuhara, Naoji; Hayami, Shinya; Motokawa, Natsuko; Shuto, Aya; Inoue, Katsuya; Maeda, Yonezo; Chemistry Letters 36 (2007) 90–; doi:10.1246/cl.2007.90

data_8000196
_publ_section_title
;
 Crystal Structure and Magnetic Property of Two Novel 1-D Cobalt(II)
 Assemblies
;
_journal_issue                   1
_journal_name_full               'Chemistry Letters'
_journal_page_first              90
_journal_paper_doi               10.1246/cl.2007.90
_journal_volume                  36
_journal_year                    2007
_chemical_formula_sum            'C23 H26 Co N4 O7 S'
_chemical_formula_weight         561.47
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.031(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.629(1)
_cell_length_b                   16.286(2)
_cell_length_c                   15.267(2)
_cell_measurement_reflns_used    19323
_cell_measurement_temperature    113.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.2
_cell_volume                     2312.2(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_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 10.00
_diffrn_measured_fraction_theta_full 0.9095
_diffrn_measured_fraction_theta_max 0.9095
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.085
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12735
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.90
_refine_diff_density_min         -0.71
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.668
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     325
_refine_ls_number_reflns         2256
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.1394
_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         0.1525
_reflns_number_gt                2256
_reflns_number_total             4824
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            36-90sup2.cif
_cod_data_source_block           hayami
_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        2312.3(6)
_cod_original_formula_sum        'C23 H26 Co N4 O7 S '
_cod_database_code               8000196