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_1561016
_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
'0.25(C132 H144 Cu8 I8 Li8 N28 O44 Sr4), 2(C2 H4 N0.5 O0.5)'
_chemical_formula_sum            'C37 H44 Cu2 I2 Li2 N8 O12 Sr'
_chemical_formula_weight         1275.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 102.033(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.729(14)
_cell_length_b                   18.275(14)
_cell_length_c                   17.963(15)
_cell_measurement_reflns_used    5635
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     5371(8)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
scan:
	Number of images: 180
	           Slice: -60.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 18.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 0.0000
	             XTD: 49.8762
	          2theta: 30.0400
scan:
	Number of images: 180
	           Slice: -60.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 18.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 120.0000
	             XTD: 49.8762
	          2theta: 30.0400
scan:
	Number of images: 180
	           Slice: -60.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 18.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 240.0000
	             XTD: 49.8762
	          2theta: 30.0400
;
_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      -0.025753
_diffrn_orient_matrix_UB_12      0.003711
_diffrn_orient_matrix_UB_13      0.055305
_diffrn_orient_matrix_UB_21      -0.048234
_diffrn_orient_matrix_UB_22      -0.014329
_diffrn_orient_matrix_UB_23      -0.021499
_diffrn_orient_matrix_UB_31      0.006864
_diffrn_orient_matrix_UB_32      -0.052902
_diffrn_orient_matrix_UB_33      0.019860
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1110
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21582
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.004
_diffrn_reflns_theta_max         25.004
_diffrn_reflns_theta_min         3.028
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           12.0
_diffrn_source_power             0.6
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.981
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.053
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4702
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0771
_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^)+(0.0970P)^2^+64.8003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1967
_refine_ls_wR_factor_ref         0.2145
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3758
_reflns_number_total             4702
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1.cif
_cod_data_source_block           1
_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_original_cell_volume        5371(7)
_cod_database_code               1561016
_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
2. Restrained distances
 C2AA-C1AA
 2.5 with sigma of 0.01
 O59-C2AA
 1.28 with sigma of 0.01
 N1-C2AA
 1.58 with sigma of 0.01
 C1AA-N1
 1.58 with sigma of 0.01
 C2-O1
 1.28 with sigma of 0.01
 C2-C1
 2.5 with sigma of 0.01
 C2-C4
 2.5 with sigma of 0.01
 C1-C4
 2.8 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O59 \\sim C2AA \\sim N1 \\sim C1AA: within 3.8A with sigma of 0.01 and sigma
for terminal atoms of 0.01
C4 \\sim N69 \\sim C1 \\sim O1: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.01
C4 \\sim N69 \\sim C1 \\sim C2 \\sim O1: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(O1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(N69) \\sim Ueq, Uanis(C1) \\sim
Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.01
4. Others
 Fixed Sof: N69(0.5) C2AA(0.5) O1(0.5) C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5)
 C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C85(H85), C3(H3), C15(H15), C35(H35), C51(H51), C55(H55), C18(H18), C42(H42),
 C54(H54), C2(H2)
5.b Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C5(H5A,H5B,H5C), C1AA(H1AA,H1AB,H1AC), C1(H1A,H1B,H1C),
 C4(H4A,H4B,H4C)
;
_cod_database_fobs_code 1561016