N9 substituent mediated structural tuning of copper–purine complexes: chelate effect and thin film studies
Avasthi, Ilesha; Khanna, Shruti; Tripathi, Santosh K.; Verma, Sandeep; CrystEngComm  (2017) –; doi:10.1039/C7CE01017F

data_7228800
_publ_section_title
;
 N9 substituent mediated structural tuning of copper--purine complexes:
 chelate effect and thin film studies
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01017F
_journal_year                    2017
_chemical_formula_moiety         'C11 H10 Cl Cu N7 O7'
_chemical_formula_sum            'C11 H10 Cl Cu N7 O7'
_chemical_formula_weight         451.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_audit_creation_date             2016-12-28
_audit_creation_method
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_audit_update_record
;
2016-12-28 deposited with the CCDC.
2017-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.640(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.3161(7)
_cell_length_b                   26.987(2)
_cell_length_c                   13.2722(9)
_cell_measurement_reflns_used    9260
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.18
_cell_volume                     3268.2(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9938
_diffrn_measured_fraction_theta_max 0.9938
_diffrn_measurement_device_type  'Bruker D8 Advance diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27937
_diffrn_reflns_theta_full        25.0266
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         4.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.556
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6346
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
'(North et al., 1968)'
wR2(int) was 0.1379 before and 0.0457 after correction.
The Ratio of minimum to maximum transmission is 0.8510.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.8341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1820.7616
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.3986
_refine_diff_density_min         -0.3975
_refine_diff_density_rms         0.0879
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             4.9245
_refine_ls_goodness_of_fit_ref   1.0770
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    36
_refine_ls_number_parameters     488
_refine_ls_number_reflns         5727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0770
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.0011
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0346P)^2^+3.1829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0875
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -11
_reflns_limit_k_max              32
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                4806
_reflns_number_total             5727
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c7ce01017f2.cif
_cod_data_source_block           77_0m
_cod_database_code               7228800
_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.a Rotating group:
 O2W(H2Wa,H2Wb), O1W(H1Wa,H1Wb)
2.b Secondary CH2 refined with riding coordinates:
 C10A(H10c,H10d), C10B(H10a,H10b)
2.c Aromatic/amide H refined with riding coordinates:
 C4AA(H4AA), C16A(H16A), C16B(H16B), C13B(H13B), C14A(H14A), C2B(H2B),
 C15A(H15A), C8B(H8B), C13A(H13A), C15B(H15B), C14B(H14B), C0AA(H0AA)
;
_olex2_submission_special_instructions 'No special instructions were received'