Sodium iminoquinolates with cubic and hexagonal prismatic motifs: synthesis, characterization and their catalytic behavior toward the ROP of rac-lactide
Zhang, Qiurui; Zhang, Wenjuan; Wang, Shengdong; Solan, Gregory A.; Liang, Tongling; Rajendran, Natesan Mannangatti; Sun, Wen-Hua; Inorganic Chemistry Frontiers 3 (2016) 1178–; doi:10.1039/C6QI00155F

data_4349486
_publ_section_title
;
 Sodium iminoquinolates with cubic and hexagonal prismatic motifs:
 synthesis, characterization and their catalytic behavior toward the ROP
 of rac-lactide
;
_journal_issue                   9
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1178
_journal_paper_doi               10.1039/C6QI00155F
_journal_volume                  3
_journal_year                    2016
_chemical_formula_moiety         'C80 H76 N8 Na4 O4, C7 H8'
_chemical_formula_sum            'C87 H84 N8 Na4 O4'
_chemical_formula_weight         1397.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     direct
_audit_creation_date             2016-05-18
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-05-26 deposited with the CCDC.
2016-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                93.88(3)
_cell_angle_beta                 93.24(3)
_cell_angle_gamma                116.22(3)
_cell_formula_units_Z            2
_cell_length_a                   15.570(3)
_cell_length_b                   17.110(3)
_cell_length_c                   18.140(4)
_cell_measurement_reflns_used    12779
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4846
_cell_measurement_theta_min      1.3336
_cell_volume                     4305.2(19)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution
;
????
;
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.9750
_diffrn_measured_fraction_theta_max 0.9750
_diffrn_measurement_details
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 45.1304
	          2theta: -19.8047
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 45.1304
	          2theta: -19.8047
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 45.1304
	          2theta: -19.8047
;
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
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_diffrn_measurement_device_details
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AFC10: Fixed Chi 2 circle
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_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       dtprofit.ref
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_diffrn_orient_matrix_UB_22      0.0360
_diffrn_orient_matrix_UB_23      -0.0442
_diffrn_orient_matrix_UB_31      -0.0162
_diffrn_orient_matrix_UB_32      0.0493
_diffrn_orient_matrix_UB_33      0.0198
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0743
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34309
_diffrn_reflns_theta_full        27.4975
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.33
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           30.0000
_diffrn_source_power             1.5000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.0000
_exptl_absorpt_correction_T_min  0.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.0781
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1476.7946
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         0.9282
_refine_diff_density_min         -0.3835
_refine_diff_density_rms         0.0883
_refine_ls_d_res_high            0.7697
_refine_ls_d_res_low             15.2671
_refine_ls_goodness_of_fit_ref   1.0355
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    142
_refine_ls_number_parameters     936
_refine_ls_number_reflns         19319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0355
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0808
_refine_ls_shift/su_max          0.0005
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1130P)^2^+0.6160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2112
_refine_ls_wR_factor_ref         0.2334
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              20
_reflns_limit_h_min              -20
_reflns_limit_k_max              22
_reflns_limit_k_min              -22
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                12521
_reflns_number_total             19319
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c6qi00155f1.cif
_cod_data_source_block           C2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'None' was changed
to 'none' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4349486
_diffrn_number_total             19369
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C57(H57a,H57b), C59(H59a,H59b), C17(H17a,H17b), C77(H77a,H77b), C79(H79a,
 H79b), C39(H39a,H39b), C37(H37a,H37b), C19(H19a,H19b)
2.b Aromatic/amide H refined with riding coordinates:
 C70(H70), C3(H3), C27(H27), C50(H50), C23(H23), C53(H53), C55(H55), C22(H22),
 C54(H54), C66(H66), C2(H2), C67(H67), C47(H47), C43(H43), C25(H25), C42(H42),
 C30(H30), C45(H45), C62(H62), C26(H26), C46(H46), C10(H10), C73(H73), C74(H74),
  C65(H65), C34(H34), C15(H15), C4aa(H4aa), C63(H63), C35(H35), C5(H5),
 C33(H33), C14(H14), C6(H6), C7(H7), C13(H13), C86(H86), C82(H82), C83(H83),
 C85(H85), C84(H84)
2.c Idealised Me refined as rotating group:
 C78(H78a,H78b,H78c), C80(H80a,H80b,H80c), C58(H58a,H58b,H58c), C38(H38a,H38b,
 H38c), C60(H60a,H60b,H60c), C18(H18a,H18b,H18c), C40(H40a,H40b,H40c), C20(H20a,
 H20b,H20c), C87(H87a,H87b,H87c)
;
_olex2_submission_special_instructions 'No special instructions were received'