Cooperative effects of metal cations and coordination modes on luminescent s-block metal‒organic complexes constructed from V-shaped 4,4′-sulfonyldiphenol
Li, Cheng; Deng, Zhao-Peng; Huo, Li-Hua; Gao, Shan; CrystEngComm 20 (2018) 7513–; doi:10.1039/C8CE01591K

data_7231730
_publ_section_title
;
 Cooperative effects of metal cations and coordination modes on
 luminescent s-block metal--organic complexes constructed from V-shaped
 4,4&#x2032;-sulfonyldiphenol
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              7513
_journal_paper_doi               10.1039/C8CE01591K
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C24 H26 Ca O12 S2'
_chemical_formula_sum            'C24 H26 Ca O12 S2'
_chemical_formula_weight         610.65
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-09-10 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                106.848(10)
_cell_angle_beta                 99.540(12)
_cell_angle_gamma                94.197(12)
_cell_formula_units_Z            1
_cell_length_a                   5.6916(10)
_cell_length_b                   11.2202(13)
_cell_length_c                   12.0632(14)
_cell_measurement_reflns_used    1135
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      3.52
_cell_volume                     721.08(18)
_computing_cell_refinement
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis Pro (Agilent, 2013)
;
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0803
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4215
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_T_max  0.9958
_exptl_absorpt_correction_T_min  0.9131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis Pro (Agilent, 2013)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             318
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         3283
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0652
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0909P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1752
_refine_ls_wR_factor_ref         0.2001
_reflns_number_gt                2296
_reflns_number_total             3283
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce01591k2.cif
_cod_data_source_block           complex7
_cod_depositor_comments
'Adding full bibliography for 7231723--7231735.cif.'
_cod_original_cell_volume        721.09(18)
_cod_database_code               7231730