Synthesis and characterization of the mixed-ligand coordination polymer Cu<sub>3</sub>Cl(N<sub>4</sub>C-NO<sub>2</sub>)<sub>2</sub>.
Westwater, Bradley; Lloyd, Hayleigh J.; Vitorica-Yrezabal, Inigo J; Fong, Angela; McMaster, Patrick; Sloan, Martin; Coaker, Brian M.; Pulham, Colin R.; Portius, Peter; Dalton transactions (Cambridge, England : 2003) 49 (2020) 14975–14984; doi:10.1039/d0dt03077e

data_7705693
_publ_section_title
;
 Synthesis and characterization of the mixed-ligand coordination polymer
 Cu<sub>3</sub>Cl(N<sub>4</sub>C-NO<sub>2</sub>)<sub>2</sub>.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14975
_journal_page_last               14984
_journal_paper_doi               10.1039/d0dt03077e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C2 Cl Cu3 N10 O4'
_chemical_formula_sum            'C2 Cl Cu3 N10 O4'
_chemical_formula_weight         454.19
_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'
_atom_sites_solution_primary     dual
_audit_creation_date             2019-04-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-11 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.493(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8980(10)
_cell_length_b                   9.2377(9)
_cell_length_c                   10.3680(10)
_cell_measurement_reflns_used    618
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      71.4880
_cell_measurement_theta_min      4.0900
_cell_volume                     1026.32(17)
_computing_cell_refinement       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -44.00 134.00   1.00    5.00    --   44.80  20.00  30.00  178
  2  \w     19.00  90.00   1.00   15.00    --  108.20  40.00 120.00   71
  3  \w     93.00 157.00   1.00   15.00    --  108.20  40.00 120.00   64
  4  \w    132.00 198.00   1.00   15.00    --  108.20  40.00-150.00   66
  5  \w     48.00  74.00   1.00   15.00    --  108.20  30.00 150.00   26
  6  \w     77.00 182.00   1.00   15.00    --  108.20  30.00 150.00  105
  7  \w     57.00 147.00   1.00   15.00    --  108.20  40.00  90.00   90
  8  \w     19.00  68.00   1.00   15.00    --  108.20  40.00-150.00   49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0891865000
_diffrn_orient_matrix_UB_12      -0.1307947000
_diffrn_orient_matrix_UB_13      0.0165457000
_diffrn_orient_matrix_UB_21      0.0200321000
_diffrn_orient_matrix_UB_22      0.0191627000
_diffrn_orient_matrix_UB_23      -0.1423291000
_diffrn_orient_matrix_UB_31      0.1109370000
_diffrn_orient_matrix_UB_32      0.1016278000
_diffrn_orient_matrix_UB_33      0.0482226000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_unetI/netI     0.1114
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4254
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.144
_diffrn_reflns_theta_min         4.126
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    10.046
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.42a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.939
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.012
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2060
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0169P)^2^+8.5252P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1429
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1314
_reflns_number_total             2060
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03077e2.cif
_cod_data_source_block           dbxx_2
_cod_depositor_comments
'Adding full bibliography for 7705692--7705693.cif.'
_cod_database_code               7705693
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         CuClNOC
_shelx_estimated_absorpt_t_max   0.906
_shelx_estimated_absorpt_t_min   0.906
_diffrn_oxdiff_digest_frames
;
019433775da7a37f881268d92bdf33a75b00026926c
;
_diffrn_oxdiff_digest_hkl
;
0158a90190ab289e24496d010b54773d750926
;
_reflns_odcompleteness_completeness 98.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
O4 \\sim N10 \\sim O3: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.004
2. Rigid body (RIGU) restrains
 O2, O1, N8, N7, N6, N5
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O3, O4, N10, N4, N3, N2, N1, C2
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
;
_shelx_res_checksum              63658
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.156
_oxdiff_exptl_absorpt_empirical_full_min 0.814