Crystal structures and the ferroelectric properties of homochiral metal-organic frameworks constructed from a single chiral ligand.
Xu, Xuebin; Liu, Meiying; Liu, Zhiliang; Dalton transactions (Cambridge, England : 2003) 49 (2020) 10402–10406; doi:10.1039/d0dt01323d

data_7704729
_publ_section_title
;
 Crystal structures and the ferroelectric properties of homochiral
 metal-organic frameworks constructed from a single chiral ligand.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10402
_journal_page_last               10406
_journal_paper_doi               10.1039/d0dt01323d
_journal_volume                  49
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C28 H30 Co N4 O6, 2[H2O]'
_chemical_formula_sum            'C28 H34 Co N4 O8'
_chemical_formula_weight         613.537
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_Int_Tables_number      1
_audit_creation_date             2020-06-16
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2020.05.13 svn.r35546bd3 for OlexSys, GUI svn.r5830)
;
_audit_update_record
;
2020-06-24 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                82.245(1)
_cell_angle_beta                 80.476(1)
_cell_angle_gamma                81.335(1)
_cell_formula_units_Z            1
_cell_length_a                   6.2526(4)
_cell_length_b                   9.2824(6)
_cell_length_c                   13.0984(8)
_cell_measurement_reflns_used    8530
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.2855
_cell_measurement_theta_min      2.586
_cell_volume                     736.45(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-dev (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.9989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0147
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.9989
_diffrn_reflns_Laue_measured_fraction_max 0.9989
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10247
_diffrn_reflns_point_group_measured_fraction_full 0.9725
_diffrn_reflns_point_group_measured_fraction_max 0.9741
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  0.9395
_exptl_absorpt_correction_T_min  0.8331
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       block
_exptl_crystal_F_000             321.527
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.1913
_refine_diff_density_min         -0.1790
_refine_diff_density_rms         0.0335
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.023(11)
_refine_ls_d_res_high            0.7486
_refine_ls_d_res_low             12.8354
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   0.9666
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    55
_refine_ls_number_parameters     359
_refine_ls_number_reflns         7177
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.9663
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0523
_refine_ls_wR_factor_ref         0.0526
_reflns_Friedel_coverage         0.949
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              17
_reflns_limit_l_min              -17
_reflns_number_gt                7009
_reflns_number_total             7177
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0dt01323d2.cif
_cod_data_source_block           Co-MOF-1
_cod_depositor_comments
;Adding full bibliography for 7704728--7704729.cif.

 Adding full bibliography for 7704728--7704729.cif.
;
_cod_original_sg_symbol_Hall     ' P 1'
_cod_original_formula_sum        'C28 Co1 H34 N4 O8 '
_cod_database_code               7704729
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H6a of O6, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups, H6b of O6
2. Restrained distances
 O5-H5a = O5-H5b
 0.85 with sigma of 0.02
 H5a-H5b
 1.34 with sigma of 0.04
 Co1-H5a \\sim Co1-H5b
 with sigma of 0.02
3.a Riding coordinates:
 N4(H4), O6(H6a,H6b)
3.b Ternary CH refined with riding coordinates:
 N2(H2), C7(H7), C22(H22)
3.c Secondary CH2 refined with riding coordinates:
 C6(H6c,H6d), C20(H20a,H20b)
3.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2a), C3(H3), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 17 electrons were 
found in a volume of 88\%A^3^ in 1 void per unit cell. 
This is reasonably consistent with the presence of 2[H2O] per Formula Unit 
which account for 20 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'