Coordination geometry flexibility driving supramolecular isomerism of Cu/Mo pillared-layer hybrid networks.
Moya, Marielsys; Liendo-Polanco, Gustavo R; Atencio, Reinaldo; Silva, Pedro; Henao, Jose A.; Bruno-Colmenares, Julia; Acta crystallographica Section B, Structural science, crystal engineering and materials 80 (2024) 782–792; doi:10.1107/S2052520624009934

data_2312706
_publ_section_title
;
 Coordination geometry flexibility driving supramolecular isomerism of
 Cu/Mo pillared-layer hybrid networks.
;
_journal_issue                   6
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              782
_journal_page_last               792
_journal_paper_doi               10.1107/S2052520624009934
_journal_volume                  80
_journal_year                    2024
_chemical_formula_moiety         'C10 H8 Cu2 Mo2 N2 O8, 0.5[H2O]'
_chemical_formula_sum            'C10 H9 Cu2 Mo2 N2 O8.5'
_chemical_formula_weight         612.15
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-08-16
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                95.990(2)
_cell_angle_beta                 93.999(2)
_cell_angle_gamma                110.227(2)
_cell_formula_units_Z            1
_cell_length_a                   5.61200(10)
_cell_length_b                   5.77240(10)
_cell_length_c                   12.4665(3)
_cell_measurement_reflns_used    7624
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.3864
_cell_measurement_theta_min      1.8298
_cell_volume                     374.444(14)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Area detector'
_diffrn_detector_type            'Rigaku Pilatus 200'
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       'XtaLAB (RCD3): quarter-chi single'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200 AFC11'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Curve graphite monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2662
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        66.549
_diffrn_reflns_theta_max         66.549
_diffrn_reflns_theta_min         7.190
_diffrn_source                   'Microfocus Cu-radiation'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    17.085
_exptl_absorpt_correction_T_max  0.108
_exptl_absorpt_correction_T_min  0.094
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   DTABSCOR
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.715
_exptl_crystal_description       block
_exptl_crystal_F_000             293
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0275
_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^)+(0.0447P)^2^+0.3926P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0721
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1283
_reflns_number_total             1295
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yv5021sup1.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 2312705--2312708.cif.'
_cod_original_cell_volume        374.443(14)
_cod_original_formula_sum        'C10 H9 Cu2 Mo2 N2 O8.50'
_cod_database_code               2312706
_cod_database_fobs_code          2312706
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.100
_shelx_estimated_absorpt_t_min   0.087
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 5 electrons were 
found in a volume of 19\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 0.25[H2O] per 
Asymmetric Unit which account for 5 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'