Syntheses, structures, and luminescence of a series of novel trimetallic coordination polymers constructed by Cu-I clusters and alkaline-carboxyl- alkaline-earth building units
Xiong, Gang; Wang, Bin-bin; He, Yongke; you, Lixin; Ren, Baoyi; Sun, Yaguang; Journal of Solid State Chemistry 265 (2018) 393–401; doi:10.1016/j.jssc.2018.06.026

data_1561017
_publ_section_title
;
 Syntheses, structures, and luminescence of a series of novel trimetallic
 coordination polymers constructed by Cu-I clusters and alkaline-carboxyl-
 alkaline-earth building units
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              393
_journal_page_last               401
_journal_paper_doi               10.1016/j.jssc.2018.06.026
_journal_volume                  265
_journal_year                    2018
_chemical_formula_moiety         'C36 H32.94 Cu2 I2 Li N7 O12 Sr2'
_chemical_formula_sum            'C36.01 H34 Cu2 I2 Li N7 O12 Sr2'
_chemical_formula_weight         1319.7771
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_cell_angle_alpha                107.554(9)
_cell_angle_beta                 90.384(5)
_cell_angle_gamma                101.987(10)
_cell_formula_units_Z            2
_cell_length_a                   11.212(7)
_cell_length_b                   15.162(10)
_cell_length_c                   15.356(10)
_cell_measurement_reflns_used    5143
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2428(3)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
scan:
	Number of images: 180
	           Slice: -60.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 20.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 0.0000
	             XTD: 50.1433
	          2theta: 29.9167
scan:
	Number of images: 180
	           Slice: -60.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 20.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 120.0000
	             XTD: 50.1433
	          2theta: 29.9167
scan:
	Number of images: 180
	           Slice: -60.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 20.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 240.0000
	             XTD: 50.1433
	          2theta: 29.9167
;
_diffrn_measurement_device
;
XtaLABmini: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Mercury375R (2x2 bin mode)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.031292
_diffrn_orient_matrix_UB_12      0.080399
_diffrn_orient_matrix_UB_13      0.030283
_diffrn_orient_matrix_UB_21      -0.046845
_diffrn_orient_matrix_UB_22      0.018333
_diffrn_orient_matrix_UB_23      -0.049984
_diffrn_orient_matrix_UB_31      -0.061192
_diffrn_orient_matrix_UB_32      -0.024856
_diffrn_orient_matrix_UB_33      0.018132
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1712
_diffrn_reflns_av_unetI/netI     0.1610
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20100
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         3.047
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           12.0
_diffrn_source_power             0.6
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    4.381
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.287
_refine_diff_density_min         -1.371
_refine_diff_density_rms         0.192
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         8457
_refine_ls_number_restraints     488
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0866
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0708P)^2^+15.1420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2010
_refine_ls_wR_factor_ref         0.2328
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5671
_reflns_number_total             8457
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_database_code               1561017
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O12-C33
 1.3 with sigma of 0.01
 N6-O12
 2.3 with sigma of 0.01
 O11-H11A
 0.85 with sigma of 0.01
 C34-O12
 2.8 with sigma of 0.01
 N6-C35
 1.5 with sigma of 0.01
 C25-H11A
 1.906477 with sigma of 0.02
 Sr2-H11A
 3.345484 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C13 \\sim O6 \\sim O5 \\sim C14 \\sim C15 \\sim C16 \\sim N3 \\sim C17 \\sim
C18: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.01
C37 \\sim C38 \\sim C36 \\sim N7 \\sim O13: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C32 \\sim C31 \\sim C29 \\sim C30 \\sim N4 \\sim C28 \\sim C27 \\sim C26:
within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.01
C35 \\sim C34 \\sim N6 \\sim C33 \\sim O12: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(N6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C31) = Uanis(C32)
Uanis(O10) = Uanis(O11)
4. Others
 1*[Sof(C30)]+1*[Sof(C29)]=1 with esd of 0.01
 Sof(C32)=Sof(H32)=1-FVAR(3)
 Sof(C31)=FVAR(3)
 Sof(O11)=Sof(H11A)=1-FVAR(4)
 Sof(O10)=FVAR(4)
5.a Riding coordinates:
 C35(H35A,H35B,H35C), C34(H34A,H34B,H34C)
5.b Ternary CH refined with riding coordinates:
 C32(H32)
5.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C12(H12), C3(H3), C5(H5), C6(H6), C27(H27), C21(H21), C22(H22),
 C10(H10), C11(H11), C4(H4), C9(H9), C23(H23), C15(H15), C16(H16), C17(H17),
 C18(H18), C36(H36), C28(H28), C33(H33)
5.d Fitted hexagon refined as free rotating group:
 C14(C15,C16,N3,C17,C18)
5.e Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_cod_database_fobs_code 1561017