Particular Handedness Excess through Symmetry-Breaking Crystallization of a 3D Cobalt Phosphonate.
Gao, Chao-Ying; Wang, Fei; Tian, Hong-Rui; Li, Lei-Jiao; Zhang, Jian; Sun, Zhong-Ming; Inorganic chemistry 55 (2016) 537–539; doi:10.1021/acs.inorgchem.5b02187

data_4344632
_publ_section_title
;
 Particular Handedness Excess through Symmetry-Breaking Crystallization of
 a 3D Cobalt Phosphonate.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              537
_journal_page_last               539
_journal_paper_doi               10.1021/acs.inorgchem.5b02187
_journal_volume                  55
_journal_year                    2016
_chemical_absolute_configuration s
_chemical_formula_sum            'C4.67 H4.67 Co0.33 N0.67 O2.33 P0.67 S0.33'
_chemical_formula_weight         158.40
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-18 # Formatted by publCIF

;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.1450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   9.7444(9)
_cell_length_b                   9.2402(8)
_cell_length_c                   10.0183(9)
_cell_measurement_reflns_used    3297
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.13
_cell_measurement_theta_min      2.17
_cell_volume                     846.87(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruken APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5356
_diffrn_reflns_theta_full        26.08
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.369
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             482
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.021(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         2482
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0227P)^2^+0.0676P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0543
_reflns_number_gt                2391
_reflns_number_total             2482
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02187_si_003.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               4344632