Crystal structure of N-(5-((pyridin-2-yl)methoxy)-4-ethynyl-2,3-dihydro-2-(pyridin-2-yl)benzofuran-3-yl)picolinamidecopper(I) chloride — methanol, Cu(C26H16O3N5)Cl · CH3OH
Wei-Qiu; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 97–; doi:

data_8102613
_publ_section_title
;
 Crystal structure of
 N-(5-((pyridin-2-yl)methoxy)-4-ethynyl-2,3-dihydro-2-(pyridin-2-yl)benzofuran-3-yl)picolinamidecopper(I)
 chloride --- methanol, Cu(C26H16O3N5)Cl &#x00B7; CH3OH
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              97
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C27 H20 Cl Cu N5 O4'
_chemical_formula_sum            'C27 H20 Cl Cu N5 O4'
_chemical_formula_weight         231.00
_chemical_melting_point          ?
_chemical_name_common
;
N-(5-((pyridin-2-yl)methoxy)
-4-ethynyl-2,3-dihydro-2-(pyridin-2-yl)benzofuran-3-yl)picolinamidecopper(I)
 ---Methanol chloride
;
_chemical_name_systematic
;
N-(5-((pyridin-2-yl)methoxy)
-4-ethynyl-2,3-dihydro-2-(pyridin-2-yl)benzofuran-3-yl)
picolinamidecopper(I) -- methanol chloride
;
_space_group_IT_number           2
_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
;
2009-11-26 # Formatted by publCIF
;
_cell_angle_alpha                86.815(4)
_cell_angle_beta                 87.138(4)
_cell_angle_gamma                77.949(4)
_cell_formula_units_Z            2
_cell_length_a                   7.6112(3)
_cell_length_b                   9.5277(5)
_cell_length_c                   17.2876(7)
_cell_measurement_reflns_used    4026
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2452
_cell_measurement_theta_min      4.3695
_cell_volume                     1223.18(10)
_computing_cell_refinement       CrysAlis
_computing_data_collection       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 [4](Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 [3]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.834
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9657
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.31
_diffrn_reflns_theta_min         4.38
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Oxford Diffraction: CrysAlis.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             590
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.874
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0454P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                3472
_reflns_number_total             5594
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2844.cff
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

2025-04-27
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         77.00
_cod_original_formula_units_Z            15
_cod_original_cell_volume        1223.18(9)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      p-1
_cod_original_formula_sum        'C3.60 H2.67 Cl0.13 Cu0.13 N0.67 O0.53'
_cod_database_code               8102613