Near-Infrared Emitters: Stepwise Assembly of Two Heteropolynuclear Clusters with Tunable Ag(I):Zn(II) Ratio.
Wang, Zhi; Zhuang, Gui-Lin; Deng, Yong-Kai; Feng, Zhen-Yu; Cao, Zhao-Zhen; Kurmoo, Mohamedally; Tung, Chen-Ho; Sun, Di; Inorganic chemistry 55 (2016) 4757–4763; doi:10.1021/acs.inorgchem.6b00044

data_4347343
_publ_section_title
;
 Near-Infrared Emitters: Stepwise Assembly of Two Heteropolynuclear
 Clusters with Tunable Ag(I):Zn(II) Ratio.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4757
_journal_page_last               4763
_journal_paper_doi               10.1021/acs.inorgchem.6b00044
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C73 H52 Ag9 N2 O22 S9 Zn2, C30 H24 N6 Zn'
_chemical_formula_sum            'C103 H76 Ag9 N8 O22 S9 Zn3'
_chemical_formula_weight         3233.19
_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
_audit_creation_date             2016-03-13
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                78.141(2)
_cell_angle_beta                 82.001(2)
_cell_angle_gamma                79.392(2)
_cell_formula_units_Z            2
_cell_length_a                   19.2601(5)
_cell_length_b                   19.7648(6)
_cell_length_c                   21.6077(6)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      134.144
_cell_measurement_theta_min      4.694
_cell_volume                     7868.3(4)
_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-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1178
_diffrn_reflns_av_unetI/netI     0.1199
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            92301
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        64.998
_diffrn_reflns_theta_max         64.998
_diffrn_reflns_theta_min         2.101
_exptl_absorpt_coefficient_mu    10.797
_exptl_absorpt_correction_T_max  0.6143
_exptl_absorpt_correction_T_min  0.3574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ROD
_exptl_crystal_F_000             3166
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.905
_refine_diff_density_min         -1.895
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1390
_refine_ls_number_reflns         25708
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0798
_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^)+(0.1337P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1980
_refine_ls_wR_factor_ref         0.2169
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16368
_reflns_number_total             25708
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00044_si_002.cif
_cod_data_source_block           Ag9Zn2
_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
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/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               4347343
_shelx_estimated_absorpt_t_max   0.614
_shelx_estimated_absorpt_t_min   0.357
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O1W(H1WA,H1WB)
2.b Rotating group:
 O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C14(H14), C15(H15), C19(H19), C20(H20), C21(H21), C22(H22), C29(H29),
  C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37), C38(H38),
 C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C52(H52), C53(H53), C54(H54),
  C57(H57), C58(H58), C59(H59), C60(H60), C64(H64), C65(H65), C66(H66),
 C67(H67), C70(H70), C71(H71), C72(H72), C73(H73), C76(H76), C77(H77), C78(H78),
  C79(H79), C82(H82), C83(H83), C84(H84), C85(H85), C86(H86), C87(H87),
 C88(H88), C89(H89), C92(H92), C93(H93), C94(H94), C95(H95), C96(H96), C97(H97),
  C98(H98), C99(H99), C102(H102), C103(H103), C104(H104), C105(H105)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'