A chiral open-framework fluorinated cobalt phosphate consists of distorted F-encapsulated double 4-ring units with bulk homochirality
Tong, Xiaoqiang; Jing, Chaojie; Dong, Zhaojun; Zhang, Na; Bi, Lijun; Wang, Yanyan; Cai, Hua; An, Dongmin; Lian, Xiaoxue; Wang, qiong; Zhou, Qingjun; Guo, Ying; Yan, Yan; Yan, Wenfu; Chemical Communications  (2018) –; doi:10.1039/C8CC07161F

data_7122664
_publ_section_title
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 A chiral open-framework fluorinated cobalt phosphate consists of
 distorted F-encapsulated double 4-ring units with bulk homochirality
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_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC07161F
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_sum            'C8 H35 Co4 F N6 O25 P6'
_chemical_formula_weight         1055.96
_chemical_name_systematic
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 ? 
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_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
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2018-04-03 deposited with the CCDC.
2018-04-06 downloaded from the CCDC.
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_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.247(3)
_cell_length_b                   18.281(3)
_cell_length_c                   9.4115(17)
_cell_measurement_reflns_used    3631
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.32
_cell_measurement_theta_min      2.23
_cell_volume                     3139.4(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0856
_diffrn_reflns_av_sigmaI/netI    0.1095
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22873
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    2.497
_exptl_absorpt_correction_T_max  0.6351
_exptl_absorpt_correction_T_min  0.5975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    2.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881. 3432 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       0.00044(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         7794
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0112P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0785
_reflns_number_gt                6089
_reflns_number_total             7794
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8cc07161f2.cif
_cod_data_source_block           CAU-1
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
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_cod_original_sg_symbol_H-M      P2(1)2(1)2
_cod_database_code               7122664