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_1561018
_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 H46 Cu2 I2 N9 Na O16 Sr2, C3 H7 N O, 0.5(O)'
_chemical_formula_sum            'C41 H58 Cu2 I2 N9 Na O16.5 Sr2'
_chemical_formula_weight         1509.05
_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     direct
_cell_angle_alpha                101.054(8)
_cell_angle_beta                 92.084(12)
_cell_angle_gamma                96.198(7)
_cell_formula_units_Z            2
_cell_length_a                   12.305(8)
_cell_length_b                   14.283(10)
_cell_length_c                   17.104(11)
_cell_measurement_reflns_used    6212
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2928(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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
scan:
	Number of images: 180
	           Slice: -60.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 0.0000
	             XTD: 49.9894
	          2theta: 30.0380
scan:
	Number of images: 180
	           Slice: -60.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 120.0000
	             XTD: 49.9894
	          2theta: 30.0380
scan:
	Number of images: 180
	           Slice: -60.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 240.0000
	             XTD: 49.9894
	          2theta: 30.0380
;
_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      -0.030902
_diffrn_orient_matrix_UB_12      -0.007418
_diffrn_orient_matrix_UB_13      0.075464
_diffrn_orient_matrix_UB_21      -0.064277
_diffrn_orient_matrix_UB_22      0.028666
_diffrn_orient_matrix_UB_23      -0.014369
_diffrn_orient_matrix_UB_31      -0.031685
_diffrn_orient_matrix_UB_32      -0.048599
_diffrn_orient_matrix_UB_33      -0.013966
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1032
_diffrn_reflns_av_unetI/netI     0.0864
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24260
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_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    3.658
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.288
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.844
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         10256
_refine_ls_number_restraints     308
_refine_ls_restrained_S_all      0.845
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0750
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1181P)^2^+8.9057P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1993
_refine_ls_wR_factor_ref         0.2239
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7655
_reflns_number_total             10256
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            3.cif
_cod_data_source_block           3
_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_formula_sum        'C41 H58 Cu2 I2 N9 Na O16.50 Sr2'
_cod_database_code               1561018
_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,H) groups
2. Restrained distances
 N8-O16
 2.4 with sigma of 0.01
 C40-C39
 2.4 with sigma of 0.01
 O42-N27
 1.5 with sigma of 0.01
 O41-N27
 1.5 with sigma of 0.01
 C37-C35
 2.8 with sigma of 0.01
 O16-C36
 2.9 with sigma of 0.01
 N8-C35
 1.5 with sigma of 0.01
 N8-C36
 1.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O13 \\sim C38 \\sim N9 \\sim C39 \\sim C40: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C33 \\sim N7 \\sim C34 \\sim C32 \\sim O15: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.01
O42 \\sim O41 \\sim N27 \\sim O10: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.01
O16 \\sim C37 \\sim N8 \\sim C36 \\sim C35: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C31 \\sim N1 \\sim C20 \\sim C17 \\sim O7: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(O41) \\sim Ueq, Uanis(O42) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(N7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(N8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O42) = Uanis(O41)
4. Others
 Sof(O41)=1-FVAR(1)
 Sof(O42)=FVAR(1)
 Fixed Sof: O17(0.5)
5.a Riding coordinates:
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
5.b Rotating group:
 O14(H14A,H14B)
5.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C9(H9), C11(H11), C13(H13), C14(H14), C15(H15),
 C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C28(H28), C32(H32), C37(H37), C38(H38)
5.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C)
;
_cod_database_fobs_code 1561018