Crystal clear: unveiling giant birefringence in organic–inorganic cocrystals
Li, Yang; Ok, Kang Min; Chemical Science 15 (2024) 10193–10199; doi:10.1039/D4SC02569E

data_1571720
_publ_section_title
;
 Crystal clear: unveiling giant birefringence in organic--inorganic
 cocrystals
;
_journal_issue                   26
_journal_name_full               'Chemical Science'
_journal_page_first              10193
_journal_page_last               10199
_journal_paper_doi               10.1039/D4SC02569E
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'H12 Mg O6, 2(C5 H5 N O), 2(N O3)'
_chemical_formula_sum            'C10 H22 Mg N4 O14'
_chemical_formula_weight         446.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-10-23
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-03-10 deposited with the CCDC.	2024-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.673(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.6517(11)
_cell_length_b                   6.4107(3)
_cell_length_c                   26.2782(12)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    293.00
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      3.20
_cell_volume                     3978.3(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Bruker D8 QUEST'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1047
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            57494
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.574
_diffrn_reflns_theta_min         2.683
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1135 before and 0.1007 after correction.
The Ratio of minimum to maximum transmission is 0.8002.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.152
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4602
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0843
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0451P)^2^+13.7245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.1859
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3176
_reflns_number_total             4602
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc02569e2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 1571720--1571722.cif.'
_cod_database_code               1571720
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.975
_shelx_estimated_absorpt_t_min   0.956
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 Mg1-H3A \\sim Mg1-H3B
 with sigma of 0.02
 Mg1-H2A \\sim Mg1-H2B
 with sigma of 0.02
 Mg1-H5A \\sim Mg1-H5B
 with sigma of 0.02
3.a Free rotating group:
 O3(H3A,H3B), O5(H5A,H5B), O2(H2A,H2B)
3.b Rotating group:
 O1(H1A)
3.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C2(H2C), C10(H10), C1(H1C), C7(H7), C4(H4), C5(H5), C9(H9),
 C8(H8)
;
_shelx_res_checksum              16912
_olex2_submission_special_instructions 'No special instructions were received'