Manganese(ii) and copper(ii) nitrate bis-imidazole coordination polymers: dimensionality and product morphology
Richards, Victoria J.; Blake, Alexander J.; Lewis, William; Nowell, Harriott; Parmenter, Christopher D. J.; Champness, Neil R.; CrystEngComm 15 (2013) 9704–; doi:10.1039/c3ce41082j

data_7211005
_publ_section_title
;
 Manganese(ii) and copper(ii) nitrate bis-imidazole coordination polymers:
 dimensionality and product morphology
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9704
_journal_paper_doi               10.1039/c3ce41082j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C26 H22 N6 O4'
_chemical_formula_sum            'C26 H22 N6 O4'
_chemical_formula_weight         482.50
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                90.00
_cell_angle_beta                 116.809(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2465(18)
_cell_length_b                   8.9751(13)
_cell_length_c                   21.857(3)
_cell_measurement_reflns_used    2666
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.5
_cell_volume                     2144.2(5)
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2002)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    ' ?'
_computing_publication_material
'enCIFer (Allen et al., 2004); PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_av_sigmaI/netI    0.059
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10773
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       plate
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.008
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.27
_refine_diff_density_rms         0.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.29
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         3804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.29
_refine_ls_R_factor_all          0.110
_refine_ls_R_factor_gt           0.0957
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.028P)^2^+5.568P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.167
_refine_ls_wR_factor_ref         0.173
_reflns_number_gt                3272
_reflns_number_total             3804
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41082j.txt
_cod_data_source_block           mnvrlb
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7211005
_nottingham_internal_coll_name   MNVRLB
_nottingham_internal_coll_number 9490
_nottingham_internal_coll_client VJR/NRC
_nottingham_internal_coll_type   hemisphere
_nottingham_internal_coll_frame_time '120 s'
_nottingham_internal_coll_frame_width '0.3 degrees'
_nottingham_internal_coll_frame_method \w
_nottingham_internal_coll_user   VJR/AJB
_nottingham_internal_coll_date   25/06/10
_nottingham_internal_process_user WL
_nottingham_internal_process_date 29/06/2010
_nottingham_internal_solution_user WL
_nottingham_internal_solution_date 29/06/2010
_nottingham_internal_refinement_user VJR
_nottingham_internal_refinement_date 14/09/2010
_nottingham_internal_validation_user AJB
_nottingham_internal_validation_date 21/10/2010