Tuning the bonding dimensions for coordination polymers based on rare earth metal ions
Zhou, Juan; Yu, Ting; Tang, Si si; He, Xiao Ming; Zhang, Xin Lei; Zhou, Lian; Sun, Lin; Zhang, Jun; CrystEngComm  (2022) –; doi:10.1039/D2CE01131J

data_7245561
_publ_section_title
;
 Tuning the bonding dimensions for coordination polymers based on rare
 earth metal ions
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01131J
_journal_year                    2022
_chemical_formula_moiety         'C14 H30 Eu2 N4 O16, 4(Cl), 0.5(H4 O2)'
_chemical_formula_sum            'C14 H32 Cl4 Eu2 N4 O17'
_chemical_formula_weight         974.15
_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             2022-07-12
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-08-13 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                101.7930(10)
_cell_angle_beta                 116.0730(10)
_cell_angle_gamma                95.3180(10)
_cell_formula_units_Z            1
_cell_length_a                   9.1299(5)
_cell_length_b                   9.5805(6)
_cell_length_c                   10.0625(6)
_cell_measurement_reflns_used    4652
_cell_measurement_temperature    293.0(2)
_cell_measurement_theta_max      27.535
_cell_measurement_theta_min      2.518
_cell_volume                     757.04(8)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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      293.0(2)
_diffrn_detector                 'Bruker D8 Venture with photon2 CMOS detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture with photon2 CMOS detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7416
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.585
_diffrn_reflns_theta_min         2.518
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    4.534
_exptl_absorpt_correction_T_max  0.4641
_exptl_absorpt_correction_T_min  0.4354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            'light brown'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             474
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0199
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0232P)^2^+0.5493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0474
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3222
_reflns_number_total             3459
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01131j2.cif
_cod_data_source_block           compound1
_cod_database_code               7245561
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.464
_shelx_estimated_absorpt_t_min   0.435
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O9(0.25) H9A(0.25) H9B(0.25) O10(0.25) H10A(0.25) H10B(0.25)
3.a Riding coordinates:
 O5(H5A,H5B), O6(H6A,H6B), O7(H7A,H7B), O8(H8A,H8B), O9(H9A,H9B), O10(H10A,H10B)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C6(H6C,H6D)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5)
;
_shelx_res_checksum              92797
_shelx_hkl_checksum              27204
_olex2_submission_special_instructions 'No special instructions were received'