A monohelical cobalt(II) complex of a quinquepyridine ligand
Fu, You-Jun; Gao, Zhang-Shou; Yang, Hao; Dai, Wenning; Wang, Defen; Hu, Hongwen; Tang, Wenxia; Zhang, Zeying; Mak, Thomas C.W.; Acta Crystallographica Section C 55 (1999) 349–351; doi:10.1107/S0108270198013651

data_2008228
_publ_section_title
;
 A monohelical cobalt(II) complex of a quinquepyridine ligand
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              349
_journal_page_last               351
_journal_paper_doi               10.1107/S0108270198013651
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Co (C27 H21 N5) (N O3)2]'
_chemical_formula_moiety         'C27 H21 Co N7 O6'
_chemical_formula_sum            'C27 H21 Co N7 O6'
_chemical_formula_weight         598.4
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_type_scat_source
'International Tables for X-Ray Crystallography Vol. IV (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 110.92(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.380(3)
_cell_length_b                   11.600(2)
_cell_length_c                   13.418(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     2526.9(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    TEXSAN
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2997
_diffrn_reflns_theta_max         25.5
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type
'empirical via \y scan (Kopfmann & Huber, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.23
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.25
_refine_ls_hydrogen_treatment    'H atoms riding with fixed U~iso~'
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2904
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         0.059
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(|F~o~|)+0.0004|F~o~|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.061
_reflns_number_observed          2995
_reflns_number_total             2904
_reflns_observed_criterion       |F~o~|>=4\s(|F~o~|)
_cod_data_source_file            cf1249.cif
_cod_data_source_block           a
_cod_depositor_comments
;
 Changing the space group from '-P 2yc' to '-C 2yc' after consulting the
 original publication. All related space group information was changed
 accordingly.

 Antanas Vaitkus,
 2017-07-05

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
1/[\s^2^(|F~o~|)+0.0004|F~o~|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(|F~o~|)+0.0004|F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2527.0(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2008228