Crystal structure of a copper–mefenamate complex solvated with diglyme and water
Chong, Magdalene W. S.; Ottoboni, Sara; Martin, Alan R. G.; Bowering, Deborah; Price, Chris J.; Nordon, Alison; Oswald, Iain D. H.; Ward, Martin R.; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989022010647

data_2244217
_publ_section_title
;
 Crystal structure of a copper--mefenamate complex solvated with diglyme
 and water
;
_journal_coeditor_code           EX2060
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022010647
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          '[Cu2 (C15 H14 N1 O2)4 (H2 O1)2], 2C6 H14 O3'
_chemical_formula_moiety         'C60 H60 Cu2 N4 O10, 2(C6 H14 O3)'
_chemical_formula_sum            'C72 H88 Cu2 N4 O16'
_chemical_formula_weight         1392.54
_chemical_name_common
;
Copper bis(mefenamate) diglyme monohydrate
;
_chemical_name_systematic
'Tetrakis[\m-2-(2,3-dimethylanilino)benzoato-\k^2^<i>O</i>:<i>O</i>']bis[aquacopper(II)]--1-methoxy-2-(2-methoxyethoxy)ethane (1/2)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 94.7910(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.5420(3)
_cell_length_b                   14.0010(3)
_cell_length_c                   16.3217(3)
_cell_measurement_reflns_used    9398
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      68.204
_cell_measurement_theta_min      4.922
_cell_volume                     3539.25(12)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      105.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Photon100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0108
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            209288
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.287
_diffrn_reflns_theta_min         4.922
_diffrn_source                   'Incoatec microfocus Cu source'
_exptl_absorpt_coefficient_mu    1.301
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            'clear green'
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       block
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.397
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         6424
_refine_ls_number_restraints     410
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0333
_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^)+(0.0435P)^2^+2.0003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                5989
_reflns_number_total             6424
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ex2060sup1.cif
_cod_data_source_block           I
_cod_database_code               2244217
_shelx_estimated_absorpt_t_min   0.781
_shelx_estimated_absorpt_t_max   0.881
_cod_database_fobs_code 2244217