An unusual coordination polymer containing Cu^+^ ions and featuring possible Cu···Cu `cuprophilic' interactions: poly[di-μ-chlorido-(μ~4~-3,5-diaminobenzoato-κ^4^<i>O</i>:<i>O</i>':<i>N</i>:<i>N</i>')tricopper(I)(3 <i>Cu</i>—<i>Cu</i>)]
Khosa, Muhammad Kaleem; Wood, Paul T.; Humphrey, Simon M.; Harrison, William T. A.; Acta Crystallographica Section C 72 (2016) 63–67; doi:10.1107/S205322961502330X

data_2020322
_publ_section_title
;
 An unusual coordination polymer containing Cu^+^ ions and featuring
 possible Cu&#x00B7;&#x00B7;&#x00B7;Cu `cuprophilic' interactions:
 poly[di-\m-chlorido-(\m~4~-3,5-diaminobenzoato-\k^4^<i>O</i>:<i>O</i>':<i>N</i>:<i>N</i>')tricopper(I)(3
 <i>Cu</i>---<i>Cu</i>)]
;
_journal_coeditor_code           SK3607
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              63
_journal_page_last               67
_journal_paper_doi               10.1107/S205322961502330X
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cu3 (C7 H7 CN2 O2) Cl2]'
_chemical_formula_moiety         'C7 H7 Cl2 Cu3 N2 O2'
_chemical_formula_sum            'C7 H7 Cl2 Cu3 N2 O2'
_chemical_formula_weight         412.67
_chemical_name_systematic
'Poly[di-\m-chlorido-(\m-3,5-diaminobenzoato-\k^2^<i>O</i>:<i>O</i>')tricopper(I)(3 <i>Cu</i>---<i>Cu</i>)]'
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 104.8395(7)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   14.4127(2)
_cell_length_b                   10.8942(2)
_cell_length_c                   20.2348(4)
_cell_measurement_reflns_used    23785
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.0
_cell_volume                     3071.20(9)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and ATOMS (Dowty, 2004)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16907
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.082
_exptl_absorpt_coefficient_mu    6.676
_exptl_absorpt_correction_T_max  0.4550
_exptl_absorpt_correction_T_min  0.1805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.677
_exptl_crystal_description       block
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_refine_diff_density_max         3.395
_refine_diff_density_min         -2.714
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         5987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0688
_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^)+(0.1163P)^2^+23.2868P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1868
_refine_ls_wR_factor_ref         0.2024
_reflns_number_gt                4798
_reflns_number_total             5987
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3607sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;Adding full bibliography for 2020322.cif.

 Adding full bibliography for 2020322.cif.
;
_cod_database_code               2020322
_cod_database_fobs_code          2020322
_shelx_hkl_checksum              87149
_shelx_res_checksum              85608